5-(4-nitrophenyl)thiophene-2-carbaldehyde

• ChemBase ID: 252320
• Molecular Formular: C11H7NO3S
• Molecular Mass: 233.24318
• Monoisotopic Mass: 233.01466409
• SMILES: [N+](=O)(c1ccc(c2sc(cc2)C=O)cc1)[O-]
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
• InChIKey: JTCFVBWDULLQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(4-nitrophenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(4-nitrophenyl)thiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD01860784
• PubChem SID: 164308230
• PubChem CID: 4739601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1825452
• LogD (pH = 7.4): 3.1825452
• Log P: 3.1825452
• Molar Refractivity: 61.7769 cm^3
• Polarizability: 23.709656 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%