3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid

C14H18N2O4 — CID 82783813

IUPAC3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
SMILESCC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O4/c1-9-2-5-11(6-3-9)15-12-8-10(14(17)18)4-7-13(12)16(19)20/h4,7-9,11,15H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyGDYWKJOSISKKFC-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.28
Rot. Bonds4

About 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid

3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid (PubChem CID 82783813) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
PubChem CID82783813
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
SMILESCC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O4/c1-9-2-5-11(6-3-9)15-12-8-10(14(17)18)4-7-13(12)16(19)20/h4,7-9,11,15H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyGDYWKJOSISKKFC-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63997975
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid (CID 82783813) is 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid is CC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid?
The InChIKey is GDYWKJOSISKKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-2-5-11(6-3-9)15-12-8-10(14(17)18)4-7-13(12)16(19)20/h4,7-9,11,15H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid?
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82783813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).