1-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17880
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(c2ccc(cc2)OC)c(ccc1)C=O
• Canonical SMILES: COc1ccc(cc1)n1cccc1C=O
• InChI: InChI=1S/C12H11NO2/c1-15-12-6-4-10(5-7-12)13-8-2-3-11(13)9-14/h2-9H,1H3
• InChIKey: VBOUNTHJXKGWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Methoxy-phenyl)-1H-pyrrole-2-carbaldehyde; 1-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 30186-36-8
• MDL Number: MFCD02604867
• PubChem SID: 160981187
• PubChem CID: 882501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4095967
• LogD (pH = 7.4): 2.4095967
• Log P: 2.4095967
• Molar Refractivity: 68.7351 cm^3
• Polarizability: 22.724833 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false