3-chloro-1-ethyl-1,2-dihydropyrazin-2-one

• ChemBase ID: 268971
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(=O)c(nccn1CC)Cl
• Canonical SMILES: CCn1ccnc(c1=O)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-2-9-4-3-8-5(7)6(9)10/h3-4H,2H2,1H3
• InChIKey: DOJHQENGHOKCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-ethyl-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-chloro-1-ethylpyrazin-2-one
• Synonyms: 3-chloro-1-ethyl-1,2-dihydropyrazin-2-one

Database IDs

• PubChem SID: 164324881
• PubChem CID: 20526161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.689873
• LogD (pH = 7.4): 0.68987304
• Log P: 0.68987304
• Molar Refractivity: 39.0237 cm^3
• Polarizability: 14.674382 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%