2-ethyl-5-(4-nitrobenzoyl)furan

• ChemBase ID: 236147
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: [N+](=O)(c1ccc(C(=O)c2oc(cc2)CC)cc1)[O-]
• Canonical SMILES: CCc1ccc(o1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO4/c1-2-11-7-8-12(18-11)13(15)9-3-5-10(6-4-9)14(16)17/h3-8H,2H2,1H3
• InChIKey: WFCNROCXLJMRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(4-nitrobenzoyl)furan
• IUPAC Traditional name: 2-ethyl-5-(4-nitrobenzoyl)furan
• Synonyms: 2-ethyl-5-[(4-nitrophenyl)carbonyl]furan

Database IDs

• MDL Number: MFCD22196523
• PubChem SID: 164292057
• PubChem CID: 71755648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1549134
• LogD (pH = 7.4): 3.1549134
• Log P: 3.1549134
• Molar Refractivity: 66.0228 cm^3
• Polarizability: 24.348637 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%