3-[(2-hydroxyethyl)carbamoyl]-5-nitrobenzoic acid

• ChemBase ID: 291200
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: O=C(O)c1cc([N+](=O)[O-])cc(C(=O)NCCO)c1
• Canonical SMILES: OCCNC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O6/c13-2-1-11-9(14)6-3-7(10(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,11,14)(H,15,16)
• InChIKey: CPXQPGXUDGWVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)carbamoyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)carbamoyl]-5-nitrobenzoic acid
• Synonyms: 3-((2-Hydroxyethyl)carbamoyl)-5-nitrobenzoic acid

Database IDs

• CAS Number: 22871-56-3
• MDL Number: MFCD16619147
• PubChem SID: 180676731
• PubChem CID: 89873

CALCULATED PROPERTIES

• Acid pKa: 3.278459
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2482665
• LogD (pH = 7.4): -3.4755511
• Log P: -0.04497274
• Molar Refractivity: 59.9021 cm^3
• Polarizability: 21.929754 Å^3
• Polar Surface Area: 129.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%