1-(3-methylpyridin-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 16149
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c2ncccc2C)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ncccc1C
• InChI: InChI=1S/C11H10N2O/c1-9-4-2-6-12-11(9)13-7-3-5-10(13)8-14/h2-8H,1H3
• InChIKey: JNHAQORIZICKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-Methyl-pyridin-2-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-11-6
• MDL Number: MFCD02665158
• PubChem SID: 160979456
• PubChem CID: 3159602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8054754
• LogD (pH = 7.4): 1.8547332
• Log P: 1.8554
• Molar Refractivity: 65.4697 cm^3
• Polarizability: 20.399057 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