3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid

C13H13N3O3 — CID 117031298

IUPAC3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H13N3O3/c1-8(4-13(18)19)16-11-5-9(6-14)2-3-10(11)15-7-12(16)17/h2-3,5,8,15H,4,7H2,1H3,(H,18,19)
InChIKeyQMXIXOYYLIOMNO-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.18
Rot. Bonds3

About 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid

3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid (PubChem CID 117031298) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
PubChem CID117031298
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1C(=O)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H13N3O3/c1-8(4-13(18)19)16-11-5-9(6-14)2-3-10(11)15-7-12(16)17/h2-3,5,8,15H,4,7H2,1H3,(H,18,19)
InChIKeyQMXIXOYYLIOMNO-UHFFFAOYSA-N
XLogP1.18
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid?
The IUPAC name of 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid (CID 117031298) is 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid.
What is the SMILES notation for 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid?
The canonical SMILES for 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid is CC(CC(=O)O)N1C(=O)CNc2ccc(C#N)cc21.
What is the InChIKey of 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid?
The InChIKey is QMXIXOYYLIOMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8(4-13(18)19)16-11-5-9(6-14)2-3-10(11)15-7-12(16)17/h2-3,5,8,15H,4,7H2,1H3,(H,18,19).
What are the key properties of 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid?
3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyano-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid is sourced from PubChem (CID 117031298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).