1-benzyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 243654
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(cc(cc1)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1ccn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H11NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2
• InChIKey: VVUVCKSHUSFLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-benzylpyrrole-3-carbaldehyde
• Synonyms: 1-benzyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD11100826
• PubChem SID: 164299564
• PubChem CID: 15678480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7137814
• LogD (pH = 7.4): 2.7137814
• Log P: 2.7137814
• Molar Refractivity: 56.9101 cm^3
• Polarizability: 21.300077 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%