8-nitro-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 230803
• Molecular Formular: C10H5NO6
• Molecular Mass: 235.1498
• Monoisotopic Mass: 235.01168689
• SMILES: c1(c(=O)oc2c([N+](=O)[O-])cccc2c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C10H5NO6/c12-9(13)6-4-5-2-1-3-7(11(15)16)8(5)17-10(6)14/h1-4H,(H,12,13)
• InChIKey: GZRJTAOIBQPQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 8-nitro-2-oxochromene-3-carboxylic acid
• Synonyms: 8-Nitro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 82119-78-6
• MDL Number: MFCD03949037
• PubChem SID: 164286713
• PubChem CID: 2341175

CALCULATED PROPERTIES

• Acid pKa: 2.318822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7099749
• LogD (pH = 7.4): -2.2068603
• Log P: 1.3105869
• Molar Refractivity: 54.9476 cm^3
• Polarizability: 20.146072 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%