2-[(1E)-2-nitroprop-1-en-1-yl]furan

• ChemBase ID: 118329
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: [N+](=O)(/C(=C/c1occc1)/C)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1ccco1)/C
• InChI: InChI=1S/C7H7NO3/c1-6(8(9)10)5-7-3-2-4-11-7/h2-5H,1H3/b6-5+
• InChIKey: ZJQJRPWHHXBVQO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-2-nitroprop-1-en-1-yl]furan
• IUPAC Traditional name: 2-[(1E)-2-nitroprop-1-en-1-yl]furan
• Synonyms: 2-[(1E)-2-nitroprop-1-en-1-yl]furan

Database IDs

• MDL Number: MFCD00175264
• PubChem SID: 162089762
• PubChem CID: 6138838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2599341
• LogD (pH = 7.4): 1.2599341
• Log P: 1.2599341
• Molar Refractivity: 40.2583 cm^3
• Polarizability: 14.512765 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.227

Product Information

• Purity: 95+%