tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate

C13H15ClN2O2 — CID 23441269

IUPACtert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
SMILESCc1ccc2c(c1)nc(Cl)n2C(=O)OC(C)(C)C
InChIInChI=1S/C13H15ClN2O2/c1-8-5-6-10-9(7-8)15-11(14)16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeyBBERTFNNOJFDPY-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate

tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate (PubChem CID 23441269) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
PubChem CID23441269
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nametert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
SMILESCc1ccc2c(c1)nc(Cl)n2C(=O)OC(C)(C)C
InChIInChI=1S/C13H15ClN2O2/c1-8-5-6-10-9(7-8)15-11(14)16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeyBBERTFNNOJFDPY-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
CID 158322192
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
CID 24901814
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 3-formyl-2,5-dimethylindole-1-carboxylate
CID 118084216
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
3-(2-chloro-5-methylbenzimidazol-1-yl)propanoic acid
CID 84799353
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate (CID 23441269) is tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate is Cc1ccc2c(c1)nc(Cl)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate?
The InChIKey is BBERTFNNOJFDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8-5-6-10-9(7-8)15-11(14)16(10)12(17)18-13(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate?
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate has a molecular weight of 266.73 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 23441269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).