tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate

C12H14BrN3O3 — CID 171465718

IUPACtert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C12H14BrN3O3/c1-12(2,3)19-11(18)16-9-8(15(4)10(16)17)5-7(13)6-14-9/h5-6H,1-4H3
InChIKeyVBIDPWIBQWWHMY-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate

tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate (PubChem CID 171465718) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
PubChem CID171465718
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Nametert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
SMILESCn1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C12H14BrN3O3/c1-12(2,3)19-11(18)16-9-8(15(4)10(16)17)5-7(13)6-14-9/h5-6H,1-4H3
InChIKeyVBIDPWIBQWWHMY-UHFFFAOYSA-N
XLogP2.28
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
CID 162071282
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 164886180
tert-butyl 6-bromo-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 163253778
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
CID 164901865
tert-butyl 5-bromo-3-(2-methoxy-2-oxoethyl)-2-oxobenzimidazole-1-carboxylate
CID 177355080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate (CID 171465718) is tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate is Cn1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate?
The InChIKey is VBIDPWIBQWWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-12(2,3)19-11(18)16-9-8(15(4)10(16)17)5-7(13)6-14-9/h5-6H,1-4H3.
What are the key properties of tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate?
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate has a molecular weight of 328.17 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 171465718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).