1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione

C9H12N2O3 — CID 19904711

IUPAC1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)3-4-11-8(13)5-7(12)10-9(11)14/h3H,4-5H2,1-2H3,(H,10,12,14)
InChIKeyJPZFWUYVWFHXCU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.42
Rot. Bonds2

About 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione

1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 19904711) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID19904711
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)3-4-11-8(13)5-7(12)10-9(11)14/h3H,4-5H2,1-2H3,(H,10,12,14)
InChIKeyJPZFWUYVWFHXCU-UHFFFAOYSA-N
XLogP0.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.42
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 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione (CID 19904711) is 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione is CC(C)=CCN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JPZFWUYVWFHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)3-4-11-8(13)5-7(12)10-9(11)14/h3H,4-5H2,1-2H3,(H,10,12,14).
What are the key properties of 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione?
1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 196.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).