5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione

C7H8N2O4 — CID 59107035

IUPAC5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)CC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N2O4/c1-3(10)2-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyQSCYBUDDULCEKS-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.05
Rot. Bonds2

About 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione

5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 59107035) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione
PubChem CID59107035
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione
SMILESCC(=O)CC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H8N2O4/c1-3(10)2-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13)
InChIKeyQSCYBUDDULCEKS-UHFFFAOYSA-N
XLogP-1.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.05
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 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione (CID 59107035) is 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione is CC(=O)CC1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QSCYBUDDULCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-3(10)2-4-5(11)8-7(13)9-6(4)12/h4H,2H2,1H3,(H2,8,9,11,12,13).
What are the key properties of 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione?
5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 184.15 g/mol, XLogP of -1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59107035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).