6-chloro-9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene

• ChemBase ID: 15191
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: c12c(Oc3c(N1C)cccc3)nnc(c2)Cl
• Canonical SMILES: Clc1nnc2c(c1)N(C)c1c(O2)cccc1
• InChI: InChI=1S/C11H8ClN3O/c1-15-7-4-2-3-5-9(7)16-11-8(15)6-10(12)13-14-11/h2-6H,1H3
• InChIKey: MLCQNZQXVSPVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene
• IUPAC Traditional name: 6-chloro-9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene
• Synonyms: 3-Chloro-10-methyl-10H-9-oxa-1,2,10-triaza-anthracene

Database IDs

• MDL Number: MFCD00552945
• PubChem SID: 160978498
• PubChem CID: 2832033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.385116
• LogD (pH = 7.4): 2.3851259
• Log P: 2.385126
• Molar Refractivity: 63.5097 cm^3
• Polarizability: 23.093035 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false