1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid

C13H16N2O3 — CID 117006964

IUPAC1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
SMILESCCCCN1CC(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O3/c1-2-3-6-15-8-12(16)14-10-7-9(13(17)18)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyPEWJJYUELDXRHT-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.94
Rot. Bonds4

About 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid

1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid (PubChem CID 117006964) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
PubChem CID117006964
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
SMILESCCCCN1CC(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O3/c1-2-3-6-15-8-12(16)14-10-7-9(13(17)18)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyPEWJJYUELDXRHT-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 117006524
1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006967
1-(2-aminopropyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031176
7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
CID 117006831
1-benzyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 164652934
1-(1-amino-2-methylpropan-2-yl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031177
7-iodo-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79295584
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
(2S)-2-[(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]hexanoic acid
CID 120615691
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
1-[3-(dimethylamino)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carbonitrile
CID 117007172
(2S)-2-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 59082338

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid (CID 117006964) is 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid is CCCCN1CC(=O)Nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is PEWJJYUELDXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-3-6-15-8-12(16)14-10-7-9(13(17)18)4-5-11(10)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 117006964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).