2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid

C8H9N3O5 — CID 7365204

IUPAC2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
SMILESC/C(=N\CC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H9N3O5/c1-3(9-2-4(12)13)5-6(14)10-8(16)11-7(5)15/h5H,2H2,1H3,(H,12,13)(H2,10,11,14,15,16)/b9-3+
InChIKeyXYTLLKSORCCSBW-YCRREMRBSA-N
MW227.18 g/mol
LogP-1.49
Rot. Bonds3

About 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid

2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid (PubChem CID 7365204) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
PubChem CID7365204
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
SMILESC/C(=N\CC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H9N3O5/c1-3(9-2-4(12)13)5-6(14)10-8(16)11-7(5)15/h5H,2H2,1H3,(H,12,13)(H2,10,11,14,15,16)/b9-3+
InChIKeyXYTLLKSORCCSBW-YCRREMRBSA-N
XLogP-1.49
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]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

Related Compounds

2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
CID 7365203
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474301
3-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid
CID 11230208
4-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]butanoic acid
CID 15546603

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid?
The IUPAC name of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid (CID 7365204) is 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid.
What is the SMILES notation for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid?
The canonical SMILES for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid is C/C(=N\CC(=O)O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid?
The InChIKey is XYTLLKSORCCSBW-YCRREMRBSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-3(9-2-4(12)13)5-6(14)10-8(16)11-7(5)15/h5H,2H2,1H3,(H,12,13)(H2,10,11,14,15,16)/b9-3+.
What are the key properties of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid?
2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid has a molecular weight of 227.18 g/mol, XLogP of -1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid is sourced from PubChem (CID 7365204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).