4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 230909
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(n(ccn1)C)Sc1c([N+](=O)[O-])cc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nccn1C
• InChI: InChI=1S/C11H9N3O3S/c1-13-5-4-12-11(13)18-10-3-2-8(7-15)6-9(10)14(16)17/h2-7H,1H3
• InChIKey: UURVCBPJISXKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-(1-Methyl-1H-imidazol-2-ylsulfanyl)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD00758339
• PubChem SID: 164286819
• PubChem CID: 684607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.509534
• LogD (pH = 7.4): 2.6025825
• Log P: 2.6039379
• Molar Refractivity: 69.9756 cm^3
• Polarizability: 25.373888 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%