5-nitronaphthalene-1-carboxylic acid

• ChemBase ID: 798121
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])cccc2C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cccc2C(=O)O
• InChI: InChI=1S/C11H7NO4/c13-11(14)9-5-1-4-8-7(9)3-2-6-10(8)12(15)16/h1-6H,(H,13,14)
• InChIKey: XOUKDQBDXPQJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-nitronaphthalene-1-carboxylic acid
• Synonyms: 5-nitroNaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 1975-44-6

CALCULATED PROPERTIES

• Acid pKa: 3.5747294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6405631
• LogD (pH = 7.4): -0.7914022
• Log P: 2.5602896
• Molar Refractivity: 56.0849 cm^3
• Polarizability: 22.034573 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%