2-ethylpyrimidine-5-carbonitrile

• ChemBase ID: 308344
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: N#Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C#N
• InChI: InChI=1S/C7H7N3/c1-2-7-9-4-6(3-8)5-10-7/h4-5H,2H2,1H3
• InChIKey: MIFBIJDNSKXRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-ethylpyrimidine-5-carbonitrile
• Synonyms: 2-ethyl-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1060817-38-0
• MDL Number: MFCD11053958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0573058
• LogD (pH = 7.4): 1.0573058
• Log P: 1.0573058
• Molar Refractivity: 37.6952 cm^3
• Polarizability: 13.981077 Å^3
• Polar Surface Area: 49.57 Å^2