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Ethyl (1E)-N-(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)methanehydrazonate
CAS:
477868-74-9
MW:
315.32
MF:
C16H17N3O4
 
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Names and ldentifier
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
Ethyl (1E)-N-(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)methanehydrazonate
1.2 Synonyms
(E)-(ethyl N-[(E)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5(13),6,8-tetraene-3-carbonyl]carbohydrazonate); (E)-(ethyl N-[(E)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbonyl]carbohydrazonate); 1H,5H-Benzo[ij]quinolizine-6-carboxylic acid, 2,3-dihydro-7-hydroxy-5-oxo-, 2-[(1E)-ethoxymethylene]hydrazide; 1P-087; AKOS005083380; Ethyl [(7-hydroxy-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-6-yl)carbonyl]hydrazonoformate; ethyl N-[(7-hydroxy-5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-6-yl)carbonyl]hydrazonoformate; MFCD01815093;
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1.3 CAS No.
477868-74-9
1.4 CID
54693091
1.5 Molecular Formula
C16H17N3O4
1.6 Inchi
InChI=1S/C16H17N3O4/c1-2-23-9-17-18-15(21)12-14(20)11-7-3-5-10-6-4-8-19(13(10)11)16(12)22/h3,5,7,9,20H,2,4,6,8H2,1H3,(H,18,21)/b17-9+
1.7 InChkey
JEIKMLKRHFRUHN-RQZCQDPDSA-N
1.8 Canonical Smiles
CCOC=NNC(=O)C1=C(C2=CC=CC3=C2N(C1=O)CCC3)O
1.9 Isomers Smiles
CCO/C=N/NC(=O)C1=C(C2=CC=CC3=C2N(C1=O)CCC3)O
2. Computed Properties
Molecular Weight:
315.32g/mol
Molecular Formula:
C
16
H
17
N
3
O
4
Compound Is Canonicalized:
True
Exact Mass:
2.6
XLogP3-AA:
315.12190603
Monoisotopic Mass:
315.12190603
Complexity:
558
Rotatable Bond Count:
4
Hydrogen Bond Donor Count:
2
Hydrogen Bond Acceptor Count:
5
Topological Polar Surface Area:
91.2
Heavy Atom Count::
23
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACxAAAAHgAYCAAADAzhmAYywINiBgCoAiVTUACSAAAhIAAaiAEITMgIJirI0ZGEcAhmxgHI2QeQwOAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==
3. Toltal 1 Suppliers
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Update Time:
2022/01/01
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4. Realated Product Infomation
Methanehydrazonic acid, N-2-benzothiazolyl-, ethyl ester (9CI)
cas:89969-39-1
Ethyl 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
cas:107884-32-2
11-Azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxylic acid ethyl ester
cas:1250997-42-2
methyl (1E)-N-(2-methyl-3-nitrobenzoyl)methanehydrazonate
cas:882747-16-2
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
cas:59056-57-4
1,5,8-Triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
cas:1367912-79-5
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2.
Computational chemical data
3.
Toltal 1 Suppliers
4.
Realated Product Infomation
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