3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid

C12H13BrN2O3 — CID 117030953

IUPAC3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CC(=O)Nc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-7(12(17)18)5-15-6-11(16)14-9-4-8(13)2-3-10(9)15/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyJRHPURBQFKBXSM-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.93
Rot. Bonds3

About 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid

3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid (PubChem CID 117030953) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid
PubChem CID117030953
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CC(=O)Nc2cc(Br)ccc21)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-7(12(17)18)5-15-6-11(16)14-9-4-8(13)2-3-10(9)15/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyJRHPURBQFKBXSM-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
CID 117006831
1-(2-aminopropyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031176
7-bromo-4-(2-methoxybutanoyl)-1,3-dihydroquinoxalin-2-one
CID 136518452
1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006967
7-bromo-6-fluoro-4-(2-methylpropyl)-1,3-dihydroquinoxalin-2-one
CID 79295940
methyl 2-(7-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)acetate
CID 117030355
7-bromo-4-phenyl-1,3-dihydroquinoxalin-2-one
CID 79290826
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
CID 66073616
3-[4-(4-bromophenyl)-2-oxoimidazolidin-1-yl]-2-methylpropanoic acid
CID 116979713
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964
6-bromo-4-[2-(dimethylamino)ethyl]-1,3-dihydroquinoxalin-2-one
CID 117006336
7-iodo-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79295584

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid (CID 117030953) is 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid is CC(CN1CC(=O)Nc2cc(Br)ccc21)C(=O)O.
What is the InChIKey of 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid?
The InChIKey is JRHPURBQFKBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7(12(17)18)5-15-6-11(16)14-9-4-8(13)2-3-10(9)15/h2-4,7H,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid?
3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117030953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).