5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile

C14H17N3O2 — CID 104843749

IUPAC5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C14H17N3O2/c1-10-2-4-12(5-3-10)16-13-6-7-14(17(18)19)11(8-13)9-15/h6-8,10,12,16H,2-5H2,1H3
InChIKeyAGMKTOUJWDORGF-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.46
Rot. Bonds3

About 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile

5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile (PubChem CID 104843749) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
PubChem CID104843749
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
SMILESCC1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C14H17N3O2/c1-10-2-4-12(5-3-10)16-13-6-7-14(17(18)19)11(8-13)9-15/h6-8,10,12,16H,2-5H2,1H3
InChIKeyAGMKTOUJWDORGF-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-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
CID 75523744
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile
CID 104963338
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500260
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile (CID 104843749) is 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile is CC1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile?
The InChIKey is AGMKTOUJWDORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-2-4-12(5-3-10)16-13-6-7-14(17(18)19)11(8-13)9-15/h6-8,10,12,16H,2-5H2,1H3.
What are the key properties of 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile?
5-[(4-methylcyclohexyl)amino]-2-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 5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104843749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).