5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione

C11H13FN2O3 — CID 140667915

IUPAC5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2CCC(F)CC2)C(=O)N1
InChIInChI=1S/C11H13FN2O3/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h5-7H,1-4H2,(H2,13,14,15,16,17)
InChIKeyAWNYQZYBSQUSDQ-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.81
Rot. Bonds1

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

5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 140667915) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID140667915
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2CCC(F)CC2)C(=O)N1
InChIInChI=1S/C11H13FN2O3/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h5-7H,1-4H2,(H2,13,14,15,16,17)
InChIKeyAWNYQZYBSQUSDQ-UHFFFAOYSA-N
XLogP0.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.81
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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Related Compounds

5-(cyclohex-3-en-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2803013
5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667952
5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 144530702
(3Z)-3-(cyclopropylmethylidene)-2,6-dimethylidenepiperidin-4-one
CID 142803801
5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 163435231
cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298
5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89153761
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
5-(piperidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 21234974
5-[(E)-3-[2-(dimethylamino)cyclohexyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667975
5-[(E)-3-(4-methylcyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667994
3-(cyclopentylmethylidene)pyrrolidine-2,5-dione
CID 77039986

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 140667915) is 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=CC2CCC(F)CC2)C(=O)N1.
What is the InChIKey of 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AWNYQZYBSQUSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h5-7H,1-4H2,(H2,13,14,15,16,17).
What are the key properties of 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 240.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140667915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).