2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid

C5H5N3O4 — CID 118972651

IUPAC2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c9-3(10)1-8-2-6-4(11)7-5(8)12/h2H,1H2,(H,9,10)(H,7,11,12)
InChIKeyVXAFDEJDAXTKMM-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.98
Rot. Bonds2

About 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid

2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid (PubChem CID 118972651) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid
PubChem CID118972651
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid
SMILESO=C(O)Cn1cnc(=O)[nH]c1=O
InChIInChI=1S/C5H5N3O4/c9-3(10)1-8-2-6-4(11)7-5(8)12/h2H,1H2,(H,9,10)(H,7,11,12)
InChIKeyVXAFDEJDAXTKMM-UHFFFAOYSA-N
XLogP-1.98
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic 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 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid?
The IUPAC name of 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid (CID 118972651) is 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid?
The canonical SMILES for 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid is O=C(O)Cn1cnc(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid?
The InChIKey is VXAFDEJDAXTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c9-3(10)1-8-2-6-4(11)7-5(8)12/h2H,1H2,(H,9,10)(H,7,11,12).
What are the key properties of 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid?
2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid has a molecular weight of 171.11 g/mol, XLogP of -1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetic acid is sourced from PubChem (CID 118972651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).