ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate

C13H13BrN2O3 — CID 122189744

IUPACethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(C)nc2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O3/c1-3-19-12(17)7-16-11-5-4-9(14)6-10(11)15-8(2)13(16)18/h4-6H,3,7H2,1-2H3
InChIKeyWFMZFVRYZUBAEZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate

ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate (PubChem CID 122189744) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate
PubChem CID122189744
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(C)nc2cc(Br)ccc21
InChIInChI=1S/C13H13BrN2O3/c1-3-19-12(17)7-16-11-5-4-9(14)6-10(11)15-8(2)13(16)18/h4-6H,3,7H2,1-2H3
InChIKeyWFMZFVRYZUBAEZ-UHFFFAOYSA-N
XLogP2.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate?
The IUPAC name of ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate (CID 122189744) is ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate is CCOC(=O)Cn1c(=O)c(C)nc2cc(Br)ccc21.
What is the InChIKey of ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate?
The InChIKey is WFMZFVRYZUBAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-3-19-12(17)7-16-11-5-4-9(14)6-10(11)15-8(2)13(16)18/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate?
ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate has a molecular weight of 325.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-3-methyl-2-oxoquinoxalin-1-yl)acetate is sourced from PubChem (CID 122189744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).