1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid

C13H13N3O5 — CID 43552815

IUPAC1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCC(=O)NCCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13N3O5/c1-7(17)14-4-5-16-10-3-2-8(13(20)21)6-9(10)15-11(18)12(16)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyGXRFIBOMXKYBEA-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.48
Rot. Bonds4

About 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid

1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (PubChem CID 43552815) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
PubChem CID43552815
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
SMILESCC(=O)NCCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13N3O5/c1-7(17)14-4-5-16-10-3-2-8(13(20)21)6-9(10)15-11(18)12(16)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyGXRFIBOMXKYBEA-UHFFFAOYSA-N
XLogP-0.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 61293728
1-[2-(dimethylcarbamoylamino)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 83114218
1-ethyl-2,3-dioxo-N-(2-piperazin-1-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119447949
N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-4-methylbenzamide
CID 110396409
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82769829
N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-methylbenzamide
CID 110396408
1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573
1-(3-methylpentan-3-yl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 106329254
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
CID 119346233
N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-ethylbutanamide
CID 110396403
3-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]propanoic acid
CID 119362416

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid (CID 43552815) is 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is CC(=O)NCCn1c(=O)c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
The InChIKey is GXRFIBOMXKYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7(17)14-4-5-16-10-3-2-8(13(20)21)6-9(10)15-11(18)12(16)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,15,18)(H,20,21).
What are the key properties of 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid?
1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 43552815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).