5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H20N2O3 — CID 3026930

IUPAC5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(C)(C(C)CCC)C1=O
InChIInChI=1S/C13H20N2O3/c1-5-7-9(3)13(4)10(16)14-12(18)15(8-6-2)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18)
InChIKeyRBNCYDOEVQHIAS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.69
Rot. Bonds5

About 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 3026930) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID3026930
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(C)(C(C)CCC)C1=O
InChIInChI=1S/C13H20N2O3/c1-5-7-9(3)13(4)10(16)14-12(18)15(8-6-2)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18)
InChIKeyRBNCYDOEVQHIAS-UHFFFAOYSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 3026930) is 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(C)(C(C)CCC)C1=O.
What is the InChIKey of 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RBNCYDOEVQHIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-7-9(3)13(4)10(16)14-12(18)15(8-6-2)11(13)17/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,16,18).
What are the key properties of 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 252.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-pentan-2-yl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3026930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).