4-[cyclohexyl(ethyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 48278
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1([N+](=O)[O-])c(N(C2CCCCC2)CC)ccc(c1)C(=O)O
• Canonical SMILES: CCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H20N2O4/c1-2-16(12-6-4-3-5-7-12)13-9-8-11(15(18)19)10-14(13)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)
• InChIKey: MIFATPOJHQVMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[cyclohexyl(ethyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[cyclohexyl(ethyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[Cyclohexyl(ethyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD13352576
• PubChem SID: 162053041
• PubChem CID: 28532968

CALCULATED PROPERTIES

• Acid pKa: 4.3404875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6476943
• LogD (pH = 7.4): 0.90141565
• Log P: 3.8349352
• Molar Refractivity: 80.8303 cm^3
• Polarizability: 29.70101 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false