3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

C16H21N3O2 — CID 78965082

IUPAC3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H21N3O2/c1-11-6-13(9-16(2,3)8-11)18-14-5-4-12(10-17)7-15(14)19(20)21/h4-5,7,11,13,18H,6,8-9H2,1-3H3
InChIKeyMKVNCZKETAXTHP-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.09
Rot. Bonds3

About 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (PubChem CID 78965082) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
PubChem CID78965082
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H21N3O2/c1-11-6-13(9-16(2,3)8-11)18-14-5-4-12(10-17)7-15(14)19(20)21/h4-5,7,11,13,18H,6,8-9H2,1-3H3
InChIKeyMKVNCZKETAXTHP-UHFFFAOYSA-N
XLogP4.09
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.09
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-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
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
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
methyl 2-fluoro-5-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118310301
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (CID 78965082) is 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is CC1CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The InChIKey is MKVNCZKETAXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-6-13(9-16(2,3)8-11)18-14-5-4-12(10-17)7-15(14)19(20)21/h4-5,7,11,13,18H,6,8-9H2,1-3H3.
What are the key properties of 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 78965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).