5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione

C14H18N2O3 — CID 572658

IUPAC5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1CC=C(CC=C2C(=O)NC(=O)NC2=O)C1(C)C
InChIInChI=1S/C14H18N2O3/c1-8-4-5-9(14(8,2)3)6-7-10-11(17)15-13(19)16-12(10)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyGXGVSGZXODHAOQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.66
Rot. Bonds2

About 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione

5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 572658) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione
PubChem CID572658
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1CC=C(CC=C2C(=O)NC(=O)NC2=O)C1(C)C
InChIInChI=1S/C14H18N2O3/c1-8-4-5-9(14(8,2)3)6-7-10-11(17)15-13(19)16-12(10)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyGXGVSGZXODHAOQ-UHFFFAOYSA-N
XLogP1.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione (CID 572658) is 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione is CC1CC=C(CC=C2C(=O)NC(=O)NC2=O)C1(C)C.
What is the InChIKey of 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GXGVSGZXODHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-4-5-9(14(8,2)3)6-7-10-11(17)15-13(19)16-12(10)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione?
5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 262.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5,5-trimethylcyclopenten-1-yl)ethylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 572658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).