3-oxo-1-(propan-2-yl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

• ChemBase ID: 194916
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c2c(c([nH]c1=O)C(C)C)CCC2)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c2c1CCC2)C(C)C
• InChI: InChI=1S/C12H14N2O/c1-7(2)11-9-5-3-4-8(9)10(6-13)12(15)14-11/h7H,3-5H2,1-2H3,(H,14,15)
• InChIKey: KPCWYYGUIIYNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1-(propan-2-yl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
• IUPAC Traditional name: 1-isopropyl-3-oxo-2H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

Database IDs

• PubChem SID: 164250826
• PubChem CID: 907000

CALCULATED PROPERTIES

• Acid pKa: 8.153688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3850007
• LogD (pH = 7.4): 1.3239728
• Log P: 1.3858538
• Molar Refractivity: 59.2764 cm^3
• Polarizability: 21.942059 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds