4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid

C12H12N4O5 — CID 115931765

IUPAC4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESNC(=O)NCCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H12N4O5/c13-12(21)14-4-5-16-8-6(11(19)20)2-1-3-7(8)15-9(17)10(16)18/h1-3H,4-5H2,(H,15,17)(H,19,20)(H3,13,14,21)
InChIKeyIVCRTSHZVHRLLL-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.94
Rot. Bonds4

About 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid

4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (PubChem CID 115931765) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
PubChem CID115931765
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
SMILESNC(=O)NCCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H12N4O5/c13-12(21)14-4-5-16-8-6(11(19)20)2-1-3-7(8)15-9(17)10(16)18/h1-3H,4-5H2,(H,15,17)(H,19,20)(H3,13,14,21)
InChIKeyIVCRTSHZVHRLLL-UHFFFAOYSA-N
XLogP-0.94
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-3-oxopropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931542
4-(2,2-dimethylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931540
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931619
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
2-bromo-N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]benzamide
CID 110396413
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
1-(2-acetamidoethyl)-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
CID 43552815
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
4-(1-ethoxypropan-2-yl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931599
N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-ethylbutanamide
CID 110396403
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931509

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The IUPAC name of 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid (CID 115931765) is 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is NC(=O)NCCn1c(=O)c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
The InChIKey is IVCRTSHZVHRLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c13-12(21)14-4-5-16-8-6(11(19)20)2-1-3-7(8)15-9(17)10(16)18/h1-3H,4-5H2,(H,15,17)(H,19,20)(H3,13,14,21).
What are the key properties of 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid?
4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115931765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).