1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17567
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c(ccc1)C=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cccc1C=O
• InChI: InChI=1S/C13H13NO2/c1-16-13-6-4-11(5-7-13)9-14-8-2-3-12(14)10-15/h2-8,10H,9H2,1H3
• InChIKey: VIIJCYZYIPQWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Methoxy-benzyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 861162-64-3
• MDL Number: MFCD07396162
• PubChem SID: 160980874
• PubChem CID: 6493169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4761114
• LogD (pH = 7.4): 2.4761114
• Log P: 2.4761114
• Molar Refractivity: 63.2508 cm^3
• Polarizability: 23.804121 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false