4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile

C14H17N3O2 — CID 43428258

IUPAC4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)16-13-6-5-11(9-15)8-14(13)17(18)19/h5-6,8,10,12,16H,2-4,7H2,1H3
InChIKeyVWECEIZGPKDFAE-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.46
Rot. Bonds3

About 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile

4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile (PubChem CID 43428258) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
PubChem CID43428258
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)16-13-6-5-11(9-15)8-14(13)17(18)19/h5-6,8,10,12,16H,2-4,7H2,1H3
InChIKeyVWECEIZGPKDFAE-UHFFFAOYSA-N
XLogP3.46
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.46
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-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile (CID 43428258) is 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile is CC1CCCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The InChIKey is VWECEIZGPKDFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-3-2-4-12(7-10)16-13-6-5-11(9-15)8-14(13)17(18)19/h5-6,8,10,12,16H,2-4,7H2,1H3.
What are the key properties of 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile?
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 43428258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).