1-(3-methoxyphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17248
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(n2c(ccc2)C=O)cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)n1cccc1C=O
• InChI: InChI=1S/C12H11NO2/c1-15-12-6-2-4-10(8-12)13-7-3-5-11(13)9-14/h2-9H,1H3
• InChIKey: VBRDELGRACETAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-methoxyphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-Methoxy-phenyl)-1H-pyrrole-2-carbaldehyde; 1-(3-methoxyphenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02110515
• PubChem SID: 160980555
• PubChem CID: 702893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7488
• LogD (pH = 7.4): 1.7488
• Log P: 1.7488
• Molar Refractivity: 68.7351 cm^3
• Polarizability: 22.728647 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