3-(cyclohexylamino)-2-nitrobenzoic acid

C13H16N2O4 — CID 113332017

IUPAC3-(cyclohexylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c16-13(17)10-7-4-8-11(12(10)15(18)19)14-9-5-2-1-3-6-9/h4,7-9,14H,1-3,5-6H2,(H,16,17)
InChIKeyGXHKONOMSFACOH-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.04
Rot. Bonds4

About 3-(cyclohexylamino)-2-nitrobenzoic acid

3-(cyclohexylamino)-2-nitrobenzoic acid (PubChem CID 113332017) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-nitrobenzoic acid
PubChem CID113332017
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(cyclohexylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c16-13(17)10-7-4-8-11(12(10)15(18)19)14-9-5-2-1-3-6-9/h4,7-9,14H,1-3,5-6H2,(H,16,17)
InChIKeyGXHKONOMSFACOH-UHFFFAOYSA-N
XLogP3.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.04
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-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 113332079
2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 115542394
2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115542560
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
N-cyclohexyl-1,8-dinitronaphthalen-2-amine
CID 25215089
2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(cyclohexylamino)-2-nitrobenzoic acid (CID 113332017) is 3-(cyclohexylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-nitrobenzoic acid is O=C(O)c1cccc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(cyclohexylamino)-2-nitrobenzoic acid?
The InChIKey is GXHKONOMSFACOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)10-7-4-8-11(12(10)15(18)19)14-9-5-2-1-3-6-9/h4,7-9,14H,1-3,5-6H2,(H,16,17).
What are the key properties of 3-(cyclohexylamino)-2-nitrobenzoic acid?
3-(cyclohexylamino)-2-nitrobenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 113332017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).