1-benzyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 274898
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c(ccc1)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1cccn1Cc1ccccc1
• InChI: InChI=1S/C12H11NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
• InChIKey: JNHZZTKKFSPICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-benzylpyrrole-2-carbaldehyde
• Synonyms: 1-benzyl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD09674969
• PubChem SID: 164330808
• PubChem CID: 11126964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6337826
• LogD (pH = 7.4): 2.6337826
• Log P: 2.6337826
• Molar Refractivity: 56.7876 cm^3
• Polarizability: 21.299953 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%