7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

• ChemBase ID: 229534
• Molecular Formular: C19H13N5O
• Molecular Mass: 327.33942
• Monoisotopic Mass: 327.11201006
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1ccccc1)C#N
• Canonical SMILES: N#Cc1cc2c(n(c1=N)Cc1ccccc1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C19H13N5O/c20-11-14-10-15-18(22-16-8-4-5-9-23(16)19(15)25)24(17(14)21)12-13-6-2-1-3-7-13/h1-10,21H,12H2
• InChIKey: ATRCOXJEJQSVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• IUPAC Traditional name: 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• Synonyms: 1-Benzyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile

Database IDs

• MDL Number: MFCD02673362
• PubChem SID: 164285444
• PubChem CID: 701423

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9616594
• LogD (pH = 7.4): 1.9633762
• Log P: 1.9633981
• Molar Refractivity: 116.4159 cm^3
• Polarizability: 34.755585 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%