5-nitro-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 814597
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: O1C(Cc2cc(ccc12)[N+](=O)[O-])C(=O)N
• Canonical SMILES: NC(=O)C1Oc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-3,8H,4H2,(H2,10,12)
• InChIKey: ITRWBEILMMUPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: 5-nitro-2,3-dihydrobenzofuran-2-carboxamide

Database IDs

• CAS Number: 267644-49-5

CALCULATED PROPERTIES

• Acid pKa: 14.412123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6784442
• LogD (pH = 7.4): 0.67844427
• Log P: 0.6784442
• Molar Refractivity: 49.8034 cm^3
• Polarizability: 18.991865 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%