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

C8H8N3O5- — CID 7365203

IUPAC2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
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)/p-1/b9-3+
InChIKeyXYTLLKSORCCSBW-YCRREMRBSA-M
MW226.17 g/mol
LogP-2.82
Rot. Bonds3

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

2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate (PubChem CID 7365203) has the molecular formula C8H8N3O5- and a molecular weight of 226.17 g/mol. Its IUPAC name is 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate.

Molecular Properties

Compound Name2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
PubChem CID7365203
Molecular FormulaC8H8N3O5-
Molecular Weight226.17 g/mol
Exact Mass226.05
IUPAC Name2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
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)/p-1/b9-3+
InChIKeyXYTLLKSORCCSBW-YCRREMRBSA-M
XLogP-2.82
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 5-2.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(C,N-dimethylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7336448
2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
CID 7365204
5-(N-cyclopropyl-C-methylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7461084
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]acetate?
The IUPAC name of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate (CID 7365203) is 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate.
What is the SMILES notation for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate?
The canonical SMILES for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate 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]acetate?
The InChIKey is XYTLLKSORCCSBW-YCRREMRBSA-M. 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)/p-1/b9-3+.
What are the key properties of 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate?
2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate has a molecular weight of 226.17 g/mol, XLogP of -2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate is sourced from PubChem (CID 7365203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).