methyl 6-nitro-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 42723
• Molecular Formular: C11H7NO6
• Molecular Mass: 249.17638
• Monoisotopic Mass: 249.02733695
• SMILES: c1c(ccc2c1cc(c(=O)o2)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc2cc(ccc2oc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO6/c1-17-10(13)8-5-6-4-7(12(15)16)2-3-9(6)18-11(8)14/h2-5H,1H3
• InChIKey: CVKSEQDWXKMNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-nitro-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 6-nitro-2-oxochromene-3-carboxylate
• Synonyms: Methyl 6-nitro-2-oxo-2H-chromene-3-carboxylate

Database IDs

• CAS Number: 91059-67-5
• MDL Number: MFCD00488482
• PubChem SID: 162047486
• PubChem CID: 689825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6898143
• LogD (pH = 7.4): 1.6898143
• Log P: 1.6898143
• Molar Refractivity: 59.7167 cm^3
• Polarizability: 22.18475 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C; 212-214°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%