4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid

C15H20N2O4 — CID 63997975

IUPAC4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C15H20N2O4/c1-9-3-5-12(10(2)7-9)16-13-6-4-11(15(18)19)8-14(13)17(20)21/h4,6,8-10,12,16H,3,5,7H2,1-2H3,(H,18,19)
InChIKeyZSWQFCBGUPPBPM-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds4

About 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid

4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid (PubChem CID 63997975) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
PubChem CID63997975
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C15H20N2O4/c1-9-3-5-12(10(2)7-9)16-13-6-4-11(15(18)19)8-14(13)17(20)21/h4,6,8-10,12,16H,3,5,7H2,1-2H3,(H,18,19)
InChIKeyZSWQFCBGUPPBPM-UHFFFAOYSA-N
XLogP3.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.53
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-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzamide
CID 63993880
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid (CID 63997975) is 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid is CC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C(C)C1.
What is the InChIKey of 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid?
The InChIKey is ZSWQFCBGUPPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-3-5-12(10(2)7-9)16-13-6-4-11(15(18)19)8-14(13)17(20)21/h4,6,8-10,12,16H,3,5,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid?
4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 63997975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).