5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione

C12H14N2O3 — CID 23631832

IUPAC5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=C=CCC1(CC(=C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h5H,1-2,6-7H2,3H3,(H2,13,14,15,16,17)
InChIKeyVBNDMVYDYNYYBZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.04
Rot. Bonds4

About 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione

5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione (PubChem CID 23631832) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
PubChem CID23631832
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
SMILESC=C=CCC1(CC(=C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h5H,1-2,6-7H2,3H3,(H2,13,14,15,16,17)
InChIKeyVBNDMVYDYNYYBZ-UHFFFAOYSA-N
XLogP1.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Related Compounds

sodium 5,5-bis(2-methylprop-2-enyl)pyrimidin-3-ide-2,4,6-trione
CID 24834069
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
CID 76974294
5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 17336
5-[(E)-but-2-en-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5352735
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
2,2-dimethyl-5,5-bis(2-methylprop-2-enyl)-1,3-dioxane-4,6-dione
CID 538939
2-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]acetic acid
CID 10728842
1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene
CID 86068173
5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24189
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
5-(2-bromoprop-2-enyl)-5-[(2S)-butan-2-yl]-1,3-diazinane-2,4,6-trione
CID 76966346
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734

Frequently Asked Questions

What is the IUPAC name of 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione (CID 23631832) is 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione is C=C=CCC1(CC(=C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VBNDMVYDYNYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h5H,1-2,6-7H2,3H3,(H2,13,14,15,16,17).
What are the key properties of 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione?
5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 234.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23631832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).