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

• ChemBase ID: 25656
• Molecular Formular: C10H5NO6
• Molecular Mass: 235.1498
• Monoisotopic Mass: 235.01168689
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc(ccc2oc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H5NO6/c12-9(13)7-4-5-3-6(11(15)16)1-2-8(5)17-10(7)14/h1-4H,(H,12,13)
• InChIKey: VZOCWMKJXRWWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-nitro-2-oxochromene-3-carboxylic acid
• Synonyms: 6-Nitro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 10242-15-6
• MDL Number: MFCD00052754
• PubChem SID: 160988963
• PubChem CID: 252679

CALCULATED PROPERTIES

• Acid pKa: 2.2849138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7330776
• LogD (pH = 7.4): -2.2077518
• Log P: 1.3105869
• Molar Refractivity: 54.9476 cm^3
• Polarizability: 20.142778 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 214 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%