1-(Chloroacetyl)-2,3-dihydro-1H-imidazo-[1,2-a]benzimidazole|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...

General Information

Structure

Molecular Formula

C₁₁H₁₀ClN₃O

Molecular Mass

235.6696

Exact Mass

235.05123964

Charge

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

Canonic Smiles

ClCC(=O)N1CCn2c1nc1c2cccc1

Isomeric Smiles

c12N(C(=O)CCl)CCn1c1c(n2)cccc1

Calculated Properties

JChem

Acid pKa

16.44507

H Acceptors

H Donor

LogD (pH = 5.5)

1.6347988

LogD (pH = 7.4)

1.6350225

Log P

1.6350254

Molar Refractivity

60.1016

Polarizability

24.305553

Polar Surface Area

38.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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[6.4.0.0²,⁶]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[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-5-yl}ethanone

Synonyms

1-(Chloroacetyl)-2,3-dihydro-1H-imidazo-[1,2-a]benzimidazole2-chloro-1-(2,3-dihydro-1H-benzo[d]imidazo[1,2-a]imidazol-1-yl)ethanone

Names and Identifiers

Registration numbers

PubChem SID

162026826

PubChem CID

29021657

MDL Number

MFCD11982937

Registration numbers

Properties