tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate

C12H13BrN2O3 — CID 171487998

IUPACtert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1=O
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-14-9(7)10(15)16/h4-5H,6H2,1-3H3
InChIKeyAQDXYJHQZPTRLN-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.73
Rot. Bonds

About tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 171487998) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID171487998
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Nametert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1=O
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-14-9(7)10(15)16/h4-5H,6H2,1-3H3
InChIKeyAQDXYJHQZPTRLN-UHFFFAOYSA-N
XLogP2.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
2-(3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 138620916
tert-butyl (11S)-5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 150070233
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
CID 176584788
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
6-O-tert-butyl 2-O-methyl 4-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridine-2,6-dicarboxylate;ethane
CID 145428718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 171487998) is tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1=O.
What is the InChIKey of tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is AQDXYJHQZPTRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-6-7-4-8(13)5-14-9(7)10(15)16/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 171487998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).