methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate

C12H13BrN2O3 — CID 175389736

IUPACmethyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1C(=O)C(C)(C)Nc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O3/c1-12(2)10(16)15(11(17)18-3)9-5-4-7(13)6-8(9)14-12/h4-6,14H,1-3H3
InChIKeyUPIUKLFOYZDYLA-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.75
Rot. Bonds

About methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate

methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate (PubChem CID 175389736) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate
PubChem CID175389736
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1C(=O)C(C)(C)Nc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O3/c1-12(2)10(16)15(11(17)18-3)9-5-4-7(13)6-8(9)14-12/h4-6,14H,1-3H3
InChIKeyUPIUKLFOYZDYLA-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dibromophenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2558770
1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64963404
2-(6,7-dimethoxy-3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)-2-methylpropanoic acid
CID 94765086
2-(4-bromophenyl)-N-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 158464291
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
7-bromo-4-(2-methoxybutanoyl)-1,3-dihydroquinoxalin-2-one
CID 136518452
6-bromo-2-methoxy-2-methyl-1H-indol-3-one
CID 15915773
methyl 6-bromo-3-methyl-4-oxospiro[1H-quinazoline-2,4'-piperidine]-1'-carboxylate
CID 154840699
methyl 2-(7-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)acetate
CID 117030355
methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
CID 170324171
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate?
The IUPAC name of methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate (CID 175389736) is methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate?
The canonical SMILES for methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate is COC(=O)N1C(=O)C(C)(C)Nc2cc(Br)ccc21.
What is the InChIKey of methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate?
The InChIKey is UPIUKLFOYZDYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(2)10(16)15(11(17)18-3)9-5-4-7(13)6-8(9)14-12/h4-6,14H,1-3H3.
What are the key properties of methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate?
methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3,3-dimethyl-2-oxo-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 175389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).