calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

C12H16CaN2O3+2 — CID 23618796

IUPACcalcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca+2]
InChIInChI=1S/C12H16N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+2
InChIKeyWLFGRJGVFJFWQK-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.87
Rot. Bonds2

About calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 23618796) has the molecular formula C12H16CaN2O3+2 and a molecular weight of 276.35 g/mol. Its IUPAC name is calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namecalcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID23618796
Molecular FormulaC12H16CaN2O3+2
Molecular Weight276.35 g/mol
Exact Mass276.08
IUPAC Namecalcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca+2]
InChIInChI=1S/C12H16N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+2
InChIKeyWLFGRJGVFJFWQK-UHFFFAOYSA-N
XLogP0.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.87
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

CID 24892869
CID 24892869
sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716080
5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032457
2-(cyclohexen-1-yl)-2-ethylpyrrolidine
CID 106653516
3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
CID 116659378
4-(cyclohexen-1-yl)-3-ethylpiperidin-4-ol
CID 106651647
[1-(cyclohexen-1-yl)cyclohexyl]methanamine
CID 116659372
4-(cycloocten-1-yl)-4-hydroxycyclohexan-1-one
CID 106651235
[1-(cyclohexen-1-yl)cyclopent-3-en-1-yl]methanamine
CID 116659353
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
CID 116659324
N-[[1-(cyclohexen-1-yl)cyclopentyl]methyl]ethanamine
CID 116662225
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315

Frequently Asked Questions

What is the IUPAC name of calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione (CID 23618796) is calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione is CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O.[Ca+2].
What is the InChIKey of calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WLFGRJGVFJFWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+2.
What are the key properties of calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione?
calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 276.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23618796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).