2-(2-nitroethyl)furan

• ChemBase ID: 121688
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: [N+](=O)([O-])CCc1occc1
• Canonical SMILES: [O-][N+](=O)CCc1ccco1
• InChI: InChI=1S/C6H7NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2
• InChIKey: CXQAMTGSMRTUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitroethyl)furan
• IUPAC Traditional name: 2-(2-nitroethyl)furan
• Synonyms: 2-(2-nitroethyl)furan

Database IDs

• PubChem SID: 162216041
• PubChem CID: 226090

CALCULATED PROPERTIES

• Acid pKa: 7.3405747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.857997
• LogD (pH = 7.4): 0.5330272
• Log P: 0.8642141
• Molar Refractivity: 34.4565 cm^3
• Polarizability: 12.875139 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true