1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide

C15H17N3O3 — CID 60584340

IUPAC1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-11-5-6-12(9-13(11)18(20)21)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyFLIQVYGEOKIBNV-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.32
Rot. Bonds3

About 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide

1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 60584340) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID60584340
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(C#N)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-11-5-6-12(9-13(11)18(20)21)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyFLIQVYGEOKIBNV-UHFFFAOYSA-N
XLogP3.32
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
1-cyano-N-(2-nitrophenyl)cyclopentane-1-carboxamide
CID 103604334
3-ethyl-N-(4-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 63132622
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458949
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
1-cyano-N-(3-ethylphenyl)cyclohexane-1-carboxamide
CID 61458989

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide (CID 60584340) is 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2(C#N)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is FLIQVYGEOKIBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-5-6-12(9-13(11)18(20)21)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,17,19).
What are the key properties of 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide?
1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 60584340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).