4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile

C15H19N3O2 — CID 64723564

IUPAC4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CC(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-4,8,10-11,13,17H,5-7H2,1-2H3
InChIKeyUKUVTVWZONSDNV-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.70
Rot. Bonds3

About 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile

4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile (PubChem CID 64723564) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
PubChem CID64723564
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CC(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-4,8,10-11,13,17H,5-7H2,1-2H3
InChIKeyUKUVTVWZONSDNV-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 79216257
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile (CID 64723564) is 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile is CC1CC(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile?
The InChIKey is UKUVTVWZONSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-4,8,10-11,13,17H,5-7H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile?
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 64723564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).