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

C9H12N2O4 — CID 12646880

IUPAC5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O4/c1-4(2)3-5(12)6-7(13)10-9(15)11-8(6)14/h4,6H,3H2,1-2H3,(H2,10,11,13,14,15)
InChIKeyZOENPMSJYCWYFJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.42
Rot. Bonds3

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

5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 12646880) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione
PubChem CID12646880
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)CC(=O)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O4/c1-4(2)3-5(12)6-7(13)10-9(15)11-8(6)14/h4,6H,3H2,1-2H3,(H2,10,11,13,14,15)
InChIKeyZOENPMSJYCWYFJ-UHFFFAOYSA-N
XLogP-0.42
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.42
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-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione (CID 12646880) is 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione is CC(C)CC(=O)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZOENPMSJYCWYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4(2)3-5(12)6-7(13)10-9(15)11-8(6)14/h4,6H,3H2,1-2H3,(H2,10,11,13,14,15).
What are the key properties of 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione?
5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 212.20 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12646880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).