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

C18H15N3O6 — CID 2274211

IUPAC(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)c(C)c1
InChIInChI=1S/C18H15N3O6/c1-9-6-10(2)15(11(3)7-9)20-17(23)13(16(22)19-18(20)24)8-12-4-5-14(27-12)21(25)26/h4-8H,1-3H3,(H,19,22,24)/b13-8+
InChIKeyCAYKQGHCIWZHGN-MDWZMJQESA-N
MW369.33 g/mol
LogP2.78
Rot. Bonds3

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

(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2274211) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2274211
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)c(C)c1
InChIInChI=1S/C18H15N3O6/c1-9-6-10(2)15(11(3)7-9)20-17(23)13(16(22)19-18(20)24)8-12-4-5-14(27-12)21(25)26/h4-8H,1-3H3,(H,19,22,24)/b13-8+
InChIKeyCAYKQGHCIWZHGN-MDWZMJQESA-N
XLogP2.78
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 2274211) is (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)c(C)c1.
What is the InChIKey of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CAYKQGHCIWZHGN-MDWZMJQESA-N. The full InChI is InChI=1S/C18H15N3O6/c1-9-6-10(2)15(11(3)7-9)20-17(23)13(16(22)19-18(20)24)8-12-4-5-14(27-12)21(25)26/h4-8H,1-3H3,(H,19,22,24)/b13-8+.
What are the key properties of (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 369.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2274211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).