methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate

C13H15BrN2O3 — CID 117031021

IUPACmethyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CN(C)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-15-8-12(17)16(6-5-13(18)19-2)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyLDCIJLPHPIXPCU-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate

methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate (PubChem CID 117031021) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate
PubChem CID117031021
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namemethyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CN(C)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-15-8-12(17)16(6-5-13(18)19-2)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyLDCIJLPHPIXPCU-UHFFFAOYSA-N
XLogP1.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007
7-bromo-1-(2-methoxyethyl)-4-methyl-3H-quinoxalin-2-one
CID 117006379
7-bromo-1-(2-hydroxyethyl)-4-methyl-3H-quinoxalin-2-one
CID 117030398
7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one
CID 117006391
1-(3-amino-2,2-dimethylpropyl)-6-bromo-4-methyl-3H-quinoxalin-2-one
CID 117030990
6-bromo-4-methyl-1-(pyridin-4-ylmethyl)-3H-quinoxalin-2-one
CID 117006871
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
hydrazinyl 3-(5-bromo-2,3-dioxoindol-1-yl)propanoate
CID 66338418
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
7-bromo-4-methyl-1-propan-2-yl-3H-quinoxalin-2-one
CID 117006371
7-bromo-4-methyl-1-(piperidin-4-ylmethyl)-3H-quinoxalin-2-one
CID 117030394

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate?
The IUPAC name of methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate (CID 117031021) is methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate?
The canonical SMILES for methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate is COC(=O)CCN1C(=O)CN(C)c2cc(Br)ccc21.
What is the InChIKey of methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate?
The InChIKey is LDCIJLPHPIXPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-15-8-12(17)16(6-5-13(18)19-2)10-4-3-9(14)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate?
methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate has a molecular weight of 327.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)propanoate is sourced from PubChem (CID 117031021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).