4-(2-cyclohexylethylamino)-3-nitrobenzoic acid

C15H20N2O4 — CID 63538491

IUPAC4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19)
InChIKeyQWCSCQUXXAPWJW-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.68
Rot. Bonds6

About 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid

4-(2-cyclohexylethylamino)-3-nitrobenzoic acid (PubChem CID 63538491) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
PubChem CID63538491
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19)
InChIKeyQWCSCQUXXAPWJW-UHFFFAOYSA-N
XLogP3.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.68
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-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid (CID 63538491) is 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid is O=C(O)c1ccc(NCCC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid?
The InChIKey is QWCSCQUXXAPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19).
What are the key properties of 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid?
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 63538491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).