(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H11N3O6 — CID 2201932

IUPAC(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIInChI=1S/C16H11N3O6/c1-9-2-4-10(5-3-9)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(25-11)19(23)24/h2-8H,1H3,(H,17,20,22)/b12-8+
InChIKeyDENKAGNNYVMEJL-XYOKQWHBSA-N
MW341.28 g/mol
LogP2.16
Rot. Bonds3

About (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2201932) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2201932
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIInChI=1S/C16H11N3O6/c1-9-2-4-10(5-3-9)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(25-11)19(23)24/h2-8H,1H3,(H,17,20,22)/b12-8+
InChIKeyDENKAGNNYVMEJL-XYOKQWHBSA-N
XLogP2.16
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1911770
(2E)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 686860
2-Propen-1-one, 3-(5-nitro-2-furanyl)-1-(4-(1-piperidinyl)phenyl)-
CID 6446612
(5E)-1-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1894260
Ethyl 3-[4-(5-nitro-2-furylacryloyl)aminophenyl]propionate
CID 5935594
(5E)-5-(3-furylmethylene)-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1909759
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1922630
1-(3,5-dimethylphenyl)-5-[3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2267112
(5E)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-1-(3-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1917125
(5Z)-5-(furan-3-ylmethylidene)-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1909760
5-[3-(2-furyl)-2-propen-1-ylidene]-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1911771
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1916528

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2201932) is (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DENKAGNNYVMEJL-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11N3O6/c1-9-2-4-10(5-3-9)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(25-11)19(23)24/h2-8H,1H3,(H,17,20,22)/b12-8+.
What are the key properties of (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 341.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).