1-(2-methylphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 308057
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c2c(C)cccc2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccccc1C
• InChI: InChI=1S/C12H11NO/c1-10-5-2-3-7-12(10)13-8-4-6-11(13)9-14/h2-9H,1H3
• InChIKey: MMIZTGAXDZATQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2-methylphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(2-methylphenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 35524-41-5
• MDL Number: MFCD02664908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0806892
• LogD (pH = 7.4): 3.0806892
• Log P: 3.0806892
• Molar Refractivity: 67.3131 cm^3
• Polarizability: 22.002378 Å^3
• Polar Surface Area: 22.0 Å^2