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

C11H11BrN2O3 — CID 117031057

IUPAC2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid
SMILESCN1C(=O)CN(CC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-13-9-4-7(12)2-3-8(9)14(5-10(13)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyIYENWDOBOBPECE-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.32
Rot. Bonds2

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

2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid (PubChem CID 117031057) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid
PubChem CID117031057
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid
SMILESCN1C(=O)CN(CC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-13-9-4-7(12)2-3-8(9)14(5-10(13)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyIYENWDOBOBPECE-UHFFFAOYSA-N
XLogP1.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
CID 117031059
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile
CID 117031070
6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
CID 117030471
4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one
CID 117031039
6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
CID 117006407
6-bromo-4-butyl-1-methyl-3H-quinoxalin-2-one
CID 117006406
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84645410
4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007
1-methyl-2-oxo-4-(2-sulfanylethyl)-3H-quinoxaline-6-carboxylic acid
CID 117030638
4-(4-aminocyclohexyl)-7-bromo-1-methyl-3H-quinoxalin-2-one
CID 117031054
methyl 2-(4-methyl-3-oxo-2H-quinoxalin-1-yl)acetate
CID 117030796

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid?
The IUPAC name of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid (CID 117031057) is 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid is CN1C(=O)CN(CC(=O)O)c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid?
The InChIKey is IYENWDOBOBPECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-13-9-4-7(12)2-3-8(9)14(5-10(13)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid?
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid has a molecular weight of 299.12 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid is sourced from PubChem (CID 117031057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).