2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 244990
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(c(n(c(=O)c(c1C)C=O)CC)Cl)C#N
• Canonical SMILES: O=Cc1c(C)c(C#N)c(n(c1=O)CC)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-3-13-9(11)7(4-12)6(2)8(5-14)10(13)15/h5H,3H2,1-2H3
• InChIKey: SIEMJMCULVFVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxopyridine-3-carbonitrile
• Synonyms: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06655265
• PubChem SID: 164300900
• PubChem CID: 4961824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.59831464
• LogD (pH = 7.4): 0.59831464
• Log P: 0.59831464
• Molar Refractivity: 66.9502 cm^3
• Polarizability: 20.99111 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%