2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid

C14H18N2O4 — CID 29036587

IUPAC2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
SMILESC[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-12(9)15-13-7-6-10(16(19)20)8-11(13)14(17)18/h6-9,12,15H,2-5H2,1H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyOHCHYALIUQFVJN-CABZTGNLSA-N
MW278.31 g/mol
LogP3.28
Rot. Bonds4

About 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid

2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid (PubChem CID 29036587) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
PubChem CID29036587
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
SMILESC[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-4-2-3-5-12(9)15-13-7-6-10(16(19)20)8-11(13)14(17)18/h6-9,12,15H,2-5H2,1H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyOHCHYALIUQFVJN-CABZTGNLSA-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

methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid (CID 29036587) is 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid is C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid?
The InChIKey is OHCHYALIUQFVJN-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-4-2-3-5-12(9)15-13-7-6-10(16(19)20)8-11(13)14(17)18/h6-9,12,15H,2-5H2,1H3,(H,17,18)/t9-,12-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid?
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-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 2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 29036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).