ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate

C13H15BrN2O3 — CID 82184633

IUPACethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
SMILESCCOC(=O)CC1Nc2cc(C)cc(Br)c2NC1=O
InChIInChI=1S/C13H15BrN2O3/c1-3-19-11(17)6-10-13(18)16-12-8(14)4-7(2)5-9(12)15-10/h4-5,10,15H,3,6H2,1-2H3,(H,16,18)
InChIKeyVECXQWLDDBVJML-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.44
Rot. Bonds3

About ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate

ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate (PubChem CID 82184633) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
PubChem CID82184633
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Nameethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
SMILESCCOC(=O)CC1Nc2cc(C)cc(Br)c2NC1=O
InChIInChI=1S/C13H15BrN2O3/c1-3-19-11(17)6-10-13(18)16-12-8(14)4-7(2)5-9(12)15-10/h4-5,10,15H,3,6H2,1-2H3,(H,16,18)
InChIKeyVECXQWLDDBVJML-UHFFFAOYSA-N
XLogP2.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate (CID 82184633) is ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate is CCOC(=O)CC1Nc2cc(C)cc(Br)c2NC1=O.
What is the InChIKey of ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The InChIKey is VECXQWLDDBVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-3-19-11(17)6-10-13(18)16-12-8(14)4-7(2)5-9(12)15-10/h4-5,10,15H,3,6H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate has a molecular weight of 327.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-7-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate is sourced from PubChem (CID 82184633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).