5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione

C10H12N2O3 — CID 76974294

IUPAC5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
SMILESC=CC[13C]1(CC=C)[13C](=O)N[13C](=O)N[13C]1=O
InChIInChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)/i7+1,8+1,9+1,10+1
InChIKeyFDQGNLOWMMVRQL-HZKSPUCSSA-N
MW212.19 g/mol
LogP0.49
Rot. Bonds4

About 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione

5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione (PubChem CID 76974294) has the molecular formula C10H12N2O3 and a molecular weight of 212.19 g/mol. Its IUPAC name is 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
PubChem CID76974294
Molecular FormulaC10H12N2O3
Molecular Weight212.19 g/mol
Exact Mass212.10
IUPAC Name5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
SMILESC=CC[13C]1(CC=C)[13C](=O)N[13C](=O)N[13C]1=O
InChIInChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)/i7+1,8+1,9+1,10+1
InChIKeyFDQGNLOWMMVRQL-HZKSPUCSSA-N
XLogP0.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 50.49
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'}

Analyze 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 17336
5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24189
4-but-2-enyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259370
5-[(E)-but-2-en-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5352735
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
5-[(2R)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 76959567
5-(4-phenylphenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3026925
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
5,5-diethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 22163315
5-buta-2,3-dienyl-5-(2-methylprop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 23631832
1,2-diethyl-4,4-bis(prop-2-enyl)pyrazolidine-3,5-dione
CID 67259415

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione (CID 76974294) is 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione is C=CC[13C]1(CC=C)[13C](=O)N[13C](=O)N[13C]1=O.
What is the InChIKey of 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione?
The InChIKey is FDQGNLOWMMVRQL-HZKSPUCSSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)/i7+1,8+1,9+1,10+1.
What are the key properties of 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione?
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione has a molecular weight of 212.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 76974294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).