2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid

• ChemBase ID: 234571
• Molecular Formular: C15H12N2O5
• Molecular Mass: 300.26618
• Monoisotopic Mass: 300.07462149
• SMILES: [N+](=O)(c1cc(C(=O)c2c(C(=O)O)cccc2)ccc1NC)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12N2O5/c1-16-12-7-6-9(8-13(12)17(21)22)14(18)10-4-2-3-5-11(10)15(19)20/h2-8,16H,1H3,(H,19,20)
• InChIKey: IWYFGKJOJCJJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid
• Synonyms: 2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid

Database IDs

• MDL Number: MFCD05273652
• PubChem SID: 164290481
• PubChem CID: 291456

CALCULATED PROPERTIES

• Acid pKa: 3.4929159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1544577
• LogD (pH = 7.4): -0.22454526
• Log P: 3.152944
• Molar Refractivity: 81.4082 cm^3
• Polarizability: 29.211864 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%