non-2-enenitrile structure

non-2-enenitrile

CAS：29127-83-1
MW:137.226
MF：C9H15N

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Names and ldentifier
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: non-2-enenitrile

1.2 Synonyms: 2-Nonenenitrile; Irisnitrile;

1.3 CAS No.: 29127-83-1

1.4 CID: 5363118

1.5 EINECS: 249-458-5

1.6 Molecular Formula: C9H15N

1.7 Inchi: InChI=1S/C9H15N/c1-2-3-4-5-6-7-8-9-10/h7-8H,2-6H2,1H3/b8-7+

1.8 InChkey: WOVJAWMZNOWDII-BQYQJAHWSA-N

1.9 Canonical Smiles: CCCCCCC=CC#N

1.10 Isomers Smiles: CCCCCC/C=C/C#N

2. Computed Properties

Molecular Weight：137.226g/mol
Molecular Formula：C₉H₁₅N
Compound Is Canonicalized：True
Exact Mass：3.4
XLogP3-AA：137.120449483
Monoisotopic Mass：137.120449483
Complexity：127
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：23.8
Heavy Atom Count：：10
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：AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAACAAAAAACQBCBCAAAgAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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4. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Computational chemical data

3. Toltal 4 Suppliers

4. Realated Product Infomation

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