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

C8H9N3O5 — CID 40829948

IUPAC3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
SMILESO=C(O)CC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H9N3O5/c12-5(13)1-2-9-3-4-6(14)10-8(16)11-7(4)15/h3-4H,1-2H2,(H,12,13)(H2,10,11,14,15,16)/b9-3+
InChIKeyZCUONXLHKNKTJY-YCRREMRBSA-N
MW227.18 g/mol
LogP-1.49
Rot. Bonds4

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

3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid (PubChem CID 40829948) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
PubChem CID40829948
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
SMILESO=C(O)CC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H9N3O5/c12-5(13)1-2-9-3-4-6(14)10-8(16)11-7(4)15/h3-4H,1-2H2,(H,12,13)(H2,10,11,14,15,16)/b9-3+
InChIKeyZCUONXLHKNKTJY-YCRREMRBSA-N
XLogP-1.49
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The IUPAC name of 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid (CID 40829948) is 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid.
What is the SMILES notation for 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The canonical SMILES for 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid is O=C(O)CC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
The InChIKey is ZCUONXLHKNKTJY-YCRREMRBSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-5(13)1-2-9-3-4-6(14)10-8(16)11-7(4)15/h3-4H,1-2H2,(H,12,13)(H2,10,11,14,15,16)/b9-3+.
What are the key properties of 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid?
3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid has a molecular weight of 227.18 g/mol, XLogP of -1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 40829948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).