1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 311356
• Molecular Formular: C14H14INO
• Molecular Mass: 339.17153
• Monoisotopic Mass: 339.01201207
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(c(cc1)I)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C)I)C
• InChI: InChI=1S/C14H14INO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
• InChIKey: RUSGOYZIEBVYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 423750-08-7
• MDL Number: MFCD01009417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.488755
• LogD (pH = 7.4): 4.488755
• Log P: 4.488755
• Molar Refractivity: 91.0975 cm^3
• Polarizability: 30.499542 Å^3
• Polar Surface Area: 22.0 Å^2