Encyclopedia

1-Nitroheptane

CAS：693-39-0
MW:145.202
MF：C7H15NO2

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Names and ldentifier
Use and Manufacturing
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-Nitroheptane

1.2 Synonyms: 1-Nitro-heptan; 1-nitroheptane; 1-nitro-heptane; AC1L2CDE; AC1Q21U5; AKOS006272142; ccris 7160; CHEBI:89173; CTK2F7077; DTXSID60219353; Heptane,1-nitro; heptyl(hydroxy)oxoazanium; LP033017; MFCD00096255; nitro heptane; nitroheptan; nitroheptane; UZONFOPDCXAZND-UHFFFAOYSA-N;

1.3 CAS No.: 693-39-0

1.4 CID: 69659

1.5 Molecular Formula: C7H15NO2

1.6 Inchi: InChI=1S/C7H15NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3

1.7 InChkey: UZONFOPDCXAZND-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCCC[N+](=O)[O-]

1.9 Isomers Smiles: CCCCCCC[N+](=O)[O-]

2. Use and Manufacturing

2.1 Description: 1-nitroheptane is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.

3. Synthesis Route

693-39-0Total: 19 Synthesis Route

66-25-1 70 Suppliers

693-39-0

629-04-9 147 Suppliers

693-39-0

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4. Precursor and Product

precursor:

78258-04-5

66-25-1

24767-82-6

142-82-5

4282-40-0

629-04-9

629-31-2

111-26-2

product:

3378-34-5

4868-24-0

30406-18-9

111-68-2

1128-08-1

25826-10-2

150367-10-5

111-71-7

629-31-2

5. Computed Properties

Molecular Weight：145.202g/mol
Molecular Formula：C₇H₁₅NO₂
Compound Is Canonicalized：True
XLogP3-AA：145.110278721
Monoisotopic Mass：145.110278721
Complexity：88.1
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：45.8
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAEAAAACADBAAQCAAAQQAABAAAAAwAAAAAAAAAgAAAAAAAAAAIAgAAAAAAAAAAAAAEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

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. Use and Manufacturing

2.1 Description

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Realated Product Infomation

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