3-oxo-3-{2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-5-yl}propanenitrile

• ChemBase ID: 230969
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12N(C(=O)CC#N)CCn1c1c(n2)cccc1
• Canonical SMILES: N#CCC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C12H10N4O/c13-6-5-11(17)16-8-7-15-10-4-2-1-3-9(10)14-12(15)16/h1-4H,5,7-8H2
• InChIKey: DHFPOUMOBYUWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}propanenitrile
• IUPAC Traditional name: 3-oxo-3-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}propanenitrile
• Synonyms: 3-(2,3-Dihydro-1,3a,8-triaza-cyclopenta[a]inden-1-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03964655
• PubChem SID: 164286879
• PubChem CID: 2999881

CALCULATED PROPERTIES

• Acid pKa: 8.862894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0474434
• LogD (pH = 7.4): 1.0331637
• Log P: 1.0478588
• Molar Refractivity: 60.6718 cm^3
• Polarizability: 24.164022 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%