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

C13H15BrN2O3 — CID 117031059

IUPAC4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
SMILESCN1C(=O)CN(CCCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O3/c1-15-11-7-9(14)4-5-10(11)16(8-12(15)17)6-2-3-13(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXTBZJALFHVAVPT-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.10
Rot. Bonds4

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

4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid (PubChem CID 117031059) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
PubChem CID117031059
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
SMILESCN1C(=O)CN(CCCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O3/c1-15-11-7-9(14)4-5-10(11)16(8-12(15)17)6-2-3-13(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXTBZJALFHVAVPT-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid?
The IUPAC name of 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid (CID 117031059) is 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid.
What is the SMILES notation for 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid?
The canonical SMILES for 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid is CN1C(=O)CN(CCCC(=O)O)c2ccc(Br)cc21.
What is the InChIKey of 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid?
The InChIKey is XTBZJALFHVAVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-15-11-7-9(14)4-5-10(11)16(8-12(15)17)6-2-3-13(18)19/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid?
4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid is sourced from PubChem (CID 117031059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).