1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid

C13H16N2O3 — CID 117031268

IUPAC1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
SMILESCC(=O)CCN1CCNc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O3/c1-9(16)4-6-15-7-5-14-11-8-10(13(17)18)2-3-12(11)15/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyRPDUJXCQMQJZLD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds4

About 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid

1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid (PubChem CID 117031268) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
PubChem CID117031268
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
SMILESCC(=O)CCN1CCNc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O3/c1-9(16)4-6-15-7-5-14-11-8-10(13(17)18)2-3-12(11)15/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyRPDUJXCQMQJZLD-UHFFFAOYSA-N
XLogP1.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156
4-[2-(methylamino)ethyl]-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030644
4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
CID 117031643
1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031662
1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone
CID 83832569
1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carboxylic acid
CID 117031163
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid (CID 117031268) is 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid is CC(=O)CCN1CCNc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
The InChIKey is RPDUJXCQMQJZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)4-6-15-7-5-14-11-8-10(13(17)18)2-3-12(11)15/h2-3,8,14H,4-7H2,1H3,(H,17,18).
What are the key properties of 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid?
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 117031268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).