tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate

C13H15BrN2O3 — CID 170994216

IUPACtert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(18)16-10-7-8(14)5-6-9(10)15(4)11(16)17/h5-7H,1-4H3
InChIKeyOSEYVYQWPNTPNZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate

tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 170994216) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
PubChem CID170994216
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Nametert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(18)16-10-7-8(14)5-6-9(10)15(4)11(16)17/h5-7H,1-4H3
InChIKeyOSEYVYQWPNTPNZ-UHFFFAOYSA-N
XLogP2.89
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 1484098
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
CID 177355080
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 90022397
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
CID 58092199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate (CID 170994216) is tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate is Cn1c(=O)n(C(=O)OC(C)(C)C)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is OSEYVYQWPNTPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(18)16-10-7-8(14)5-6-9(10)15(4)11(16)17/h5-7H,1-4H3.
What are the key properties of tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate?
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 327.18 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 170994216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).