ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate

C7H7BrN2O3 — CID 117272850

IUPACethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(Br)n1
InChIInChI=1S/C7H7BrN2O3/c1-2-13-7(12)4-3-9-6(11)5(8)10-4/h3H,2H2,1H3,(H,9,11)
InChIKeyBGWUOGGCVWSRGS-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.71
Rot. Bonds2

About ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate

ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate (PubChem CID 117272850) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
PubChem CID117272850
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Nameethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(Br)n1
InChIInChI=1S/C7H7BrN2O3/c1-2-13-7(12)4-3-9-6(11)5(8)10-4/h3H,2H2,1H3,(H,9,11)
InChIKeyBGWUOGGCVWSRGS-UHFFFAOYSA-N
XLogP0.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-oxo-5-propan-2-yl-1H-pyrazine-3-carboxylate
CID 177322959
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 1-bromo-2,7-naphthyridine-3-carboxylate
CID 71748439
ethyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-2-carboxylate
CID 134675985
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
methyl 5-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 12619145
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate (CID 117272850) is ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(Br)n1.
What is the InChIKey of ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate?
The InChIKey is BGWUOGGCVWSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-2-13-7(12)4-3-9-6(11)5(8)10-4/h3H,2H2,1H3,(H,9,11).
What are the key properties of ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate?
ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate has a molecular weight of 247.05 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate is sourced from PubChem (CID 117272850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).