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

C16H12N2O4 — CID 2288288

IUPAC(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C16H12N2O4/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+
InChIKeyGUIWKJPLRVPTPU-UKTHLTGXSA-N
MW296.28 g/mol
LogP1.94
Rot. Bonds3

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

(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2288288) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2288288
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C16H12N2O4/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+
InChIKeyGUIWKJPLRVPTPU-UKTHLTGXSA-N
XLogP1.94
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.94
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)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
CID 1375979
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3837637
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
ethyl 1-benzyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 69173075
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 2288288) is (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1.
What is the InChIKey of (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GUIWKJPLRVPTPU-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+.
What are the key properties of (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 296.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2288288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).