4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

C13H13N3O5 — CID 82769829

IUPAC4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCNC(=O)CCn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H13N3O5/c1-14-10(17)4-5-16-9-6-7(13(20)21)2-3-8(9)15-11(18)12(16)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyDPZDIQFUXOYLNW-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.48
Rot. Bonds4

About 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid

4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (PubChem CID 82769829) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
PubChem CID82769829
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
SMILESCNC(=O)CCn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H13N3O5/c1-14-10(17)4-5-16-9-6-7(13(20)21)2-3-8(9)15-11(18)12(16)19/h2-3,6H,4-5H2,1H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyDPZDIQFUXOYLNW-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'}

Analyze 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid (CID 82769829) is 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is CNC(=O)CCn1c(=O)c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
The InChIKey is DPZDIQFUXOYLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-14-10(17)4-5-16-9-6-7(13(20)21)2-3-8(9)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 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid?
4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-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 4-[3-(methylamino)-3-oxopropyl]-2,3-dioxo-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 82769829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).