1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C15H9FN2O4 — CID 3128350

IUPAC1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C15H9FN2O4/c16-9-3-5-10(6-4-9)18-14(20)12(13(19)17-15(18)21)8-11-2-1-7-22-11/h1-8H,(H,17,19,21)
InChIKeyKZTVTIQKNYQIJZ-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.09
Rot. Bonds2

About 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 3128350) has the molecular formula C15H9FN2O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID3128350
Molecular FormulaC15H9FN2O4
Molecular Weight300.25 g/mol
Exact Mass300.05
IUPAC Name1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1
InChIInChI=1S/C15H9FN2O4/c16-9-3-5-10(6-4-9)18-14(20)12(13(19)17-15(18)21)8-11-2-1-7-22-11/h1-8H,(H,17,19,21)
InChIKeyKZTVTIQKNYQIJZ-UHFFFAOYSA-N
XLogP2.09
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
(5Z)-1-(4-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 947009
1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1345620
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7325586
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 3128350) is 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is KZTVTIQKNYQIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4/c16-9-3-5-10(6-4-9)18-14(20)12(13(19)17-15(18)21)8-11-2-1-7-22-11/h1-8H,(H,17,19,21).
What are the key properties of 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 300.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3128350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).