2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid

C12H12N2O5 — CID 115544023

IUPAC2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
SMILESO=C(O)CCC1Nc2cccc(C(=O)O)c2NC1=O
InChIInChI=1S/C12H12N2O5/c15-9(16)5-4-8-11(17)14-10-6(12(18)19)2-1-3-7(10)13-8/h1-3,8,13H,4-5H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMMHJRFNVIKVIJF-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.98
Rot. Bonds4

About 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid

2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid (PubChem CID 115544023) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
PubChem CID115544023
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
SMILESO=C(O)CCC1Nc2cccc(C(=O)O)c2NC1=O
InChIInChI=1S/C12H12N2O5/c15-9(16)5-4-8-11(17)14-10-6(12(18)19)2-1-3-7(10)13-8/h1-3,8,13H,4-5H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMMHJRFNVIKVIJF-UHFFFAOYSA-N
XLogP0.98
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
CID 79290535
(2S,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551920
(2R,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551926
(2R,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551922
3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 589482
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 113332352
3-(6-methyl-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl)propanoic acid
CID 81137683
8-amino-3-(hydroxymethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 68706261
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cycloheptane]-5-carboxylic acid
CID 115544027
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462
3-(2-carboxyethyl)-10-cyclopropyl-5-fluoro-2,7-dioxo-3,4-dihydro-1H-pyrido[2,3-f]quinoxaline-8-carboxylic acid
CID 11988580
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclopropane]-5-carboxylic acid
CID 112577491

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid (CID 115544023) is 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid is O=C(O)CCC1Nc2cccc(C(=O)O)c2NC1=O.
What is the InChIKey of 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid?
The InChIKey is MMHJRFNVIKVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c15-9(16)5-4-8-11(17)14-10-6(12(18)19)2-1-3-7(10)13-8/h1-3,8,13H,4-5H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid?
2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115544023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).