5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C13H15FN2O3 — CID 140667992

IUPAC5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C2CCCC(F)C2)C(=O)N1
InChIInChI=1S/C13H15FN2O3/c14-9-5-1-3-8(7-9)4-2-6-10-11(17)15-13(19)16-12(10)18/h2,4,6,8-9H,1,3,5,7H2,(H2,15,16,17,18,19)/b4-2+
InChIKeyGIHKESSGVDBXFU-DUXPYHPUSA-N
MW266.27 g/mol
LogP1.36
Rot. Bonds2

About 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 140667992) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID140667992
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C2CCCC(F)C2)C(=O)N1
InChIInChI=1S/C13H15FN2O3/c14-9-5-1-3-8(7-9)4-2-6-10-11(17)15-13(19)16-12(10)18/h2,4,6,8-9H,1,3,5,7H2,(H2,15,16,17,18,19)/b4-2+
InChIKeyGIHKESSGVDBXFU-DUXPYHPUSA-N
XLogP1.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.36
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': '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-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 140667992) is 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C2CCCC(F)C2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GIHKESSGVDBXFU-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-9-5-1-3-8(7-9)4-2-6-10-11(17)15-13(19)16-12(10)18/h2,4,6,8-9H,1,3,5,7H2,(H2,15,16,17,18,19)/b4-2+.
What are the key properties of 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 266.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).