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

C15H20N2O4 — CID 82768997

IUPAC3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
SMILESCCC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-9-11(15(18)19)5-8-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyAPPUBEOTXUUEQM-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.67
Rot. Bonds5

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

3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid (PubChem CID 82768997) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
PubChem CID82768997
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
SMILESCCC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-9-11(15(18)19)5-8-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyAPPUBEOTXUUEQM-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

4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid (CID 82768997) is 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid is CCC1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid?
The InChIKey is APPUBEOTXUUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-10-3-6-12(7-4-10)16-13-9-11(15(18)19)5-8-14(13)17(20)21/h5,8-10,12,16H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid?
3-[(4-ethylcyclohexyl)amino]-4-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 3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82768997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).