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

C15H20N2O4 — CID 63537170

IUPAC4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15(18)19)9-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyWNQHDXOAIWZLCX-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.67
Rot. Bonds5

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

4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid (PubChem CID 63537170) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
PubChem CID63537170
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15(18)19)9-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyWNQHDXOAIWZLCX-UHFFFAOYSA-N
XLogP3.67
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.67
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
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid (CID 63537170) is 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid is CCC1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The InChIKey is WNQHDXOAIWZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15(18)19)9-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 63537170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).