13-chloro-11-ethyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 251022
• Molecular Formular: C14H10ClN3
• Molecular Mass: 255.7023
• Monoisotopic Mass: 255.05632502
• SMILES: c12n(c(cc(c1C#N)CC)Cl)c1c(n2)cccc1
• Canonical SMILES: CCc1cc(Cl)n2c(c1C#N)nc1c2cccc1
• InChI: InChI=1S/C14H10ClN3/c1-2-9-7-13(15)18-12-6-4-3-5-11(12)17-14(18)10(9)8-16/h3-7H,2H2,1H3
• InChIKey: CUUJDAUMFHOCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-11-ethyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 13-chloro-11-ethyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 13-chloro-11-ethyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile

Database IDs

• MDL Number: MFCD06335023
• PubChem SID: 164306932
• PubChem CID: 4000664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2645996
• LogD (pH = 7.4): 3.296989
• Log P: 3.2974193
• Molar Refractivity: 72.0618 cm^3
• Polarizability: 28.129965 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 4.206

Product Information

• Purity: 95%