ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate

C11H9BrN2O3 — CID 18369213

IUPACethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)ccc2[nH]c1=O
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-10(15)14-7-4-3-6(12)5-8(7)13-9/h3-5H,2H2,1H3,(H,14,15)
InChIKeyAKIIAQCJJOJJDB-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.86
Rot. Bonds2

About ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate

ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate (PubChem CID 18369213) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
PubChem CID18369213
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Nameethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)ccc2[nH]c1=O
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-10(15)14-7-4-3-6(12)5-8(7)13-9/h3-5H,2H2,1H3,(H,14,15)
InChIKeyAKIIAQCJJOJJDB-UHFFFAOYSA-N
XLogP1.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate (CID 18369213) is ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Br)ccc2[nH]c1=O.
What is the InChIKey of ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate?
The InChIKey is AKIIAQCJJOJJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-10(15)14-7-4-3-6(12)5-8(7)13-9/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate?
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 18369213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).