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

C15H20N2O4 — CID 64749237

IUPAC4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-2-10-4-3-5-12(8-10)16-13-7-6-11(15(18)19)9-14(13)17(20)21/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,18,19)
InChIKeyXLXXNCABOJCIDX-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.67
Rot. Bonds5

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

4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid (PubChem CID 64749237) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
PubChem CID64749237
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-2-10-4-3-5-12(8-10)16-13-7-6-11(15(18)19)9-14(13)17(20)21/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,18,19)
InChIKeyXLXXNCABOJCIDX-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
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63997975
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid (CID 64749237) is 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid is CCC1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
The InChIKey is XLXXNCABOJCIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-10-4-3-5-12(8-10)16-13-7-6-11(15(18)19)9-14(13)17(20)21/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid?
4-[(3-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-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 64749237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).