tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate

C12H12Cl2N2O2 — CID 69432928

IUPACtert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)16-6-15-8-5-4-7(13)9(14)10(8)16/h4-6H,1-3H3
InChIKeyUXAKJPXQHBBDFB-UHFFFAOYSA-N
MW287.15 g/mol
LogP4.13
Rot. Bonds

About tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate

tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate (PubChem CID 69432928) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
PubChem CID69432928
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Nametert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)16-6-15-8-5-4-7(13)9(14)10(8)16/h4-6H,1-3H3
InChIKeyUXAKJPXQHBBDFB-UHFFFAOYSA-N
XLogP4.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate (CID 69432928) is tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc2ccc(Cl)c(Cl)c21.
What is the InChIKey of tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate?
The InChIKey is UXAKJPXQHBBDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)16-6-15-8-5-4-7(13)9(14)10(8)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate?
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate has a molecular weight of 287.15 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate is sourced from PubChem (CID 69432928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).