10,11-dimethyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

• ChemBase ID: 76836
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1c2n(c3c1cc(c(c3)C)C)CCC2
• Canonical SMILES: Cc1cc2nc3n(c2cc1C)CCC3
• InChI: InChI=1S/C12H14N2/c1-8-6-10-11(7-9(8)2)14-5-3-4-12(14)13-10/h6-7H,3-5H2,1-2H3
• InChIKey: OEQHHLTWJGGPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,11-dimethyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• IUPAC Traditional name: 10,11-dimethyl-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• Synonyms: 2,3-Dihydro-6,7-dimethyl-1H-pyrrolo[1,2-a]benzimidazole

Database IDs

• MDL Number: MFCD01460180
• PubChem SID: 162041738
• PubChem CID: 695586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8705668
• LogD (pH = 7.4): 2.7935948
• Log P: 2.8600905
• Molar Refractivity: 57.2836 cm^3
• Polarizability: 22.854706 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant