5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile

C15H19N3O2 — CID 115500441

IUPAC5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C15H19N3O2/c1-15(2)7-3-4-13(9-15)17-12-5-6-14(18(19)20)11(8-12)10-16/h5-6,8,13,17H,3-4,7,9H2,1-2H3
InChIKeyWFTMDOQBMSCNJP-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.85
Rot. Bonds3

About 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile

5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile (PubChem CID 115500441) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
PubChem CID115500441
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C15H19N3O2/c1-15(2)7-3-4-13(9-15)17-12-5-6-14(18(19)20)11(8-12)10-16/h5-6,8,13,17H,3-4,7,9H2,1-2H3
InChIKeyWFTMDOQBMSCNJP-UHFFFAOYSA-N
XLogP3.85
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.85
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

6-[(3,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471885
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
CID 75523744
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
4-N-(3,3-dimethylcyclohexyl)benzene-1,2,4-triamine
CID 106751041
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile (CID 115500441) is 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile is CC1(C)CCCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile?
The InChIKey is WFTMDOQBMSCNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2)7-3-4-13(9-15)17-12-5-6-14(18(19)20)11(8-12)10-16/h5-6,8,13,17H,3-4,7,9H2,1-2H3.
What are the key properties of 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile?
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).