5-(4,5-dimethyl-2-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 59092
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1c(c(cc(c1[N+](=O)[O-])c1ccc(o1)C=O)C)C
• Canonical SMILES: O=Cc1ccc(o1)c1cc(C)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C13H11NO4/c1-8-5-11(12(14(16)17)6-9(8)2)13-4-3-10(7-15)18-13/h3-7H,1-2H3
• InChIKey: XYFBIXLIJOSHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethyl-2-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4,5-dimethyl-2-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4,5-Dimethyl-2-nitrophenyl)-2-furaldehyde

Database IDs

• MDL Number: MFCD00503247
• PubChem SID: 162063855
• PubChem CID: 50851006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2800484
• LogD (pH = 7.4): 3.2800484
• Log P: 3.2800484
• Molar Refractivity: 67.4537 cm^3
• Polarizability: 25.447563 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false