(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate

C7H8N2O5 — CID 142771074

IUPAC(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate
SMILESCCC(=O)OC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N2O5/c1-2-3(10)14-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyRFGORLAVEDMEPM-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.33
Rot. Bonds2

About (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate

(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate (PubChem CID 142771074) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate.

Molecular Properties

Compound Name(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate
PubChem CID142771074
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate
SMILESCCC(=O)OC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N2O5/c1-2-3(10)14-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyRFGORLAVEDMEPM-UHFFFAOYSA-N
XLogP-1.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate?
The IUPAC name of (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate (CID 142771074) is (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate.
What is the SMILES notation for (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate?
The canonical SMILES for (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate is CCC(=O)OC1C(=O)NC(=O)NC1=O.
What is the InChIKey of (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate?
The InChIKey is RFGORLAVEDMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-2-3(10)14-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13).
What are the key properties of (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate?
(2,4,6-trioxo-1,3-diazinan-5-yl) propanoate has a molecular weight of 200.15 g/mol, XLogP of -1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trioxo-1,3-diazinan-5-yl) propanoate is sourced from PubChem (CID 142771074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).