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

C9H11N3O5 — CID 11230208

IUPAC3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid
SMILESC/C(=N\CCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c1-4(10-3-2-5(13)14)6-7(15)11-9(17)12-8(6)16/h6H,2-3H2,1H3,(H,13,14)(H2,11,12,15,16,17)/b10-4+
InChIKeyURRUSGPUZDFOIE-ONNFQVAWSA-N
MW241.20 g/mol
LogP-1.10
Rot. Bonds4

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

3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid (PubChem CID 11230208) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid
PubChem CID11230208
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid
SMILESC/C(=N\CCC(=O)O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H11N3O5/c1-4(10-3-2-5(13)14)6-7(15)11-9(17)12-8(6)16/h6H,2-3H2,1H3,(H,13,14)(H2,11,12,15,16,17)/b10-4+
InChIKeyURRUSGPUZDFOIE-ONNFQVAWSA-N
XLogP-1.10
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.10
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'}

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Related Compounds

6-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]hexanoic acid
CID 15546604
4-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]butanoic acid
CID 7369997
3-[(2,4,6-Trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 40829948
2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetate
CID 7365203
2-[1-(2,4,6-Trioxo-1,3-diazinan-5-yl)ethylideneamino]acetic acid
CID 7365204
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461419
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474301
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 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid?
The IUPAC name of 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid (CID 11230208) is 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid.
What is the SMILES notation for 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid?
The canonical SMILES for 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid is C/C(=N\CCC(=O)O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid?
The InChIKey is URRUSGPUZDFOIE-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-4(10-3-2-5(13)14)6-7(15)11-9(17)12-8(6)16/h6H,2-3H2,1H3,(H,13,14)(H2,11,12,15,16,17)/b10-4+.
What are the key properties of 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid?
3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid has a molecular weight of 241.20 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propanoic acid is sourced from PubChem (CID 11230208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).