5-(4-chloro-2-nitrophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 122302
• Molecular Formular: C12H8ClNO5
• Molecular Mass: 281.64862
• Monoisotopic Mass: 281.00910004
• SMILES: [N+](=O)(c1cc(ccc1OCc1oc(cc1)C=O)Cl)[O-]
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H8ClNO5/c13-8-1-4-12(11(5-8)14(16)17)18-7-10-3-2-9(6-15)19-10/h1-6H,7H2
• InChIKey: FERBOZBUTUXYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-nitrophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chloro-2-nitrophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-((4-chloro-2-nitrophenoxy)methyl)furan-2-carbaldehyde

Database IDs

• PubChem SID: 162216655
• PubChem CID: 5129593

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7768266
• LogD (pH = 7.4): 2.7768266
• Log P: 2.7768266
• Molar Refractivity: 68.1157 cm^3
• Polarizability: 25.11585 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true