tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate

C12H12BrClN2O2 — CID 155599148

IUPACtert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)nc2cc(Cl)ccc21
InChIInChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)15-10(16)13/h4-6H,1-3H3
InChIKeySBXPSUORHVWXPG-UHFFFAOYSA-N
MW331.60 g/mol
LogP4.24
Rot. Bonds

About tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate

tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate (PubChem CID 155599148) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
PubChem CID155599148
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Nametert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Br)nc2cc(Cl)ccc21
InChIInChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)15-10(16)13/h4-6H,1-3H3
InChIKeySBXPSUORHVWXPG-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
methyl 2-amino-5-chlorobenzimidazole-1-carboxylate
CID 10353629
[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid
CID 142792895
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
1-benzofuran-7-ylboronic acid;2-(1-benzofuran-7-yl)-6-chloro-1H-benzimidazole;[2-(1-benzofuran-7-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone;tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate;3,4-difluorobenzoyl chloride
CID 167666940
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate (CID 155599148) is tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(Br)nc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate?
The InChIKey is SBXPSUORHVWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)15-10(16)13/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate?
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate has a molecular weight of 331.60 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate is sourced from PubChem (CID 155599148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).