1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione

C9H14N2O2 — CID 78176488

IUPAC1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione
SMILESC=CCCN1CC(C)C(=O)NC1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3,7H,1,4-6H2,2H3,(H,10,12,13)
InChIKeyLLMWYGZZUCOWFP-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.75
Rot. Bonds3

About 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione

1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 78176488) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione
PubChem CID78176488
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione
SMILESC=CCCN1CC(C)C(=O)NC1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3,7H,1,4-6H2,2H3,(H,10,12,13)
InChIKeyLLMWYGZZUCOWFP-UHFFFAOYSA-N
XLogP0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione (CID 78176488) is 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione is C=CCCN1CC(C)C(=O)NC1=O.
What is the InChIKey of 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is LLMWYGZZUCOWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3,7H,1,4-6H2,2H3,(H,10,12,13).
What are the key properties of 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione?
1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78176488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).