2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one

• ChemBase ID: 61085
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c12N(C(=O)CCl)CCn1c1c(n2)cccc1
• Canonical SMILES: ClCC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C11H10ClN3O/c12-7-10(16)15-6-5-14-9-4-2-1-3-8(9)13-11(14)15/h1-4H,5-7H2
• InChIKey: LTYJTSKIHJVIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one; 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethanone; 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}ethanone
• Synonyms: 1-(Chloroacetyl)-2,3-dihydro-1H-imidazo-[1,2-a]benzimidazole; 2-chloro-1-(2,3-dihydro-1H-benzo[d]imidazo[1,2-a]imidazol-1-yl)ethanone

Database IDs

• MDL Number: MFCD11982937
• PubChem SID: 162026826
• PubChem CID: 29021657

CALCULATED PROPERTIES

• Acid pKa: 16.44507
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6347988
• LogD (pH = 7.4): 1.6350225
• Log P: 1.6350254
• Molar Refractivity: 60.1016 cm^3
• Polarizability: 24.305553 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false