2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide

C7H9N3O4 — CID 112597783

IUPAC2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
SMILESCC(C(N)=O)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C7H9N3O4/c1-3(6(8)13)10-5(12)2-4(11)9-7(10)14/h3H,2H2,1H3,(H2,8,13)(H,9,11,14)
InChIKeyCTJBLGCAESAUAF-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.67
Rot. Bonds2

About 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide

2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide (PubChem CID 112597783) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound Name2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
PubChem CID112597783
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
SMILESCC(C(N)=O)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C7H9N3O4/c1-3(6(8)13)10-5(12)2-4(11)9-7(10)14/h3H,2H2,1H3,(H2,8,13)(H,9,11,14)
InChIKeyCTJBLGCAESAUAF-UHFFFAOYSA-N
XLogP-1.67
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide (CID 112597783) is 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide is CC(C(N)=O)N1C(=O)CC(=O)NC1=O.
What is the InChIKey of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is CTJBLGCAESAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-3(6(8)13)10-5(12)2-4(11)9-7(10)14/h3H,2H2,1H3,(H2,8,13)(H,9,11,14).
What are the key properties of 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 199.17 g/mol, XLogP of -1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trioxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 112597783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).