4-formyl-3,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 76579
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1c(c(C)c(c1C)C=O)C#N
• Canonical SMILES: O=Cc1c(C)[nH]c(c1C)C#N
• InChI: InChI=1S/C8H8N2O/c1-5-7(4-11)6(2)10-8(5)3-9/h4,10H,1-2H3
• InChIKey: VIKAOEYUWJYWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-3,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-formyl-3,5-dimethyl-1H-pyrrole-2-carbonitrile
• Synonyms: 3,5-Dimethyl-4-formyl-1H-pyrrole-2-carbonitrile; 5-Cyano-2,4-dimethyl-1H-pyrrole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD03410205
• PubChem SID: 162041483
• PubChem CID: 590254

CALCULATED PROPERTIES

• Acid pKa: 12.605009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2547122
• LogD (pH = 7.4): 1.25471
• Log P: 1.2547123
• Molar Refractivity: 43.1908 cm^3
• Polarizability: 15.305725 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant