11-ethyl-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile

• ChemBase ID: 233267
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c12n(c(=O)cc(c1C#N)CC)c1c([nH]2)cccc1
• Canonical SMILES: CCc1cc(=O)n2c(c1C#N)[nH]c1c2cccc1
• InChI: InChI=1S/C14H11N3O/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,16H,2H2,1H3
• InChIKey: ACAAPKOMFIGKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• IUPAC Traditional name: 11-ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 3-ethyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD06335067
• PubChem SID: 164289177
• PubChem CID: 2114010

CALCULATED PROPERTIES

• Acid pKa: 11.025817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8431321
• LogD (pH = 7.4): 1.8430357
• Log P: 1.8431334
• Molar Refractivity: 79.7921 cm^3
• Polarizability: 25.289276 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%