2-formylpyrimidine-4-carbonitrile

• ChemBase ID: 800556
• Molecular Formular: C6H3N3O
• Molecular Mass: 133.10752
• Monoisotopic Mass: 133.02761173
• SMILES: c1c(nc(nc1)C=O)C#N
• Canonical SMILES: O=Cc1nccc(n1)C#N
• InChI: InChI=1S/C6H3N3O/c7-3-5-1-2-8-6(4-10)9-5/h1-2,4H
• InChIKey: NVOQWTJWOKSMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylpyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-formylpyrimidine-4-carbonitrile
• Synonyms: 2-FORMYL-4-PYRIMIDINECARBONITRILE

Database IDs

• CAS Number: 126534-98-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0769275
• LogD (pH = 7.4): 1.0769275
• Log P: 1.0769275
• Molar Refractivity: 34.3036 cm^3
• Polarizability: 12.337122 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%