5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

C9H12N2O3 — CID 23422611

IUPAC5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=CC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h4-5H,1H2,2-3H3,(H2,10,11,12,13,14)
InChIKeyLUYJWKADMMYBRD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.18
Rot. Bonds2

About 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 23422611) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID23422611
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=CC1(C(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h4-5H,1H2,2-3H3,(H2,10,11,12,13,14)
InChIKeyLUYJWKADMMYBRD-UHFFFAOYSA-N
XLogP0.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.18
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

Talbutal
CID 8275
Secobarbital
CID 5193
Butalbital
CID 2481
Aprobarbital
CID 6464
Allobarbital
CID 5842
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-
CID 48542
Crotarbital
CID 5364821
5-((1R)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 31143
Vinylbital
CID 72135
5-((1S)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30019
5-(2-Propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 17376
5-Allyl-5-isopropyl-1-methylbarbituric acid
CID 95636

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 23422611) is 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione is C=CC1(C(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is LUYJWKADMMYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h4-5H,1H2,2-3H3,(H2,10,11,12,13,14).
What are the key properties of 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 196.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23422611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).