1-(4-methylpyridin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 13518
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1cc(n(c1)c1nccc(c1)C)C=O
• Canonical SMILES: O=Cc1cccn1c1nccc(c1)C
• InChI: InChI=1S/C11H10N2O/c1-9-4-5-12-11(7-9)13-6-2-3-10(13)8-14/h2-8H,1H3
• InChIKey: WGNIPPLJCMCISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-methylpyridin-2-yl)-1H-pyrrole-2-carbaldehyde; 1-(4-Methyl-pyridin-2-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-14-9
• MDL Number: MFCD02665159
• PubChem SID: 160976825
• PubChem CID: 3153994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3671267
• LogD (pH = 7.4): 2.4562023
• Log P: 2.4574745
• Molar Refractivity: 65.4697 cm^3
• Polarizability: 20.398169 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false