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

C22H15N3O6 — CID 44784507

IUPAC(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1
InChIInChI=1S/C22H15N3O6/c1-13-4-2-6-15(10-13)24-21(27)18(20(26)23-22(24)28)12-17-8-9-19(31-17)14-5-3-7-16(11-14)25(29)30/h2-12H,1H3,(H,23,26,28)/b18-12+
InChIKeyHKKOKYQLSGKXDO-LDADJPATSA-N
MW417.38 g/mol
LogP3.83
Rot. Bonds4

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

(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 44784507) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID44784507
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1
InChIInChI=1S/C22H15N3O6/c1-13-4-2-6-15(10-13)24-21(27)18(20(26)23-22(24)28)12-17-8-9-19(31-17)14-5-3-7-16(11-14)25(29)30/h2-12H,1H3,(H,23,26,28)/b18-12+
InChIKeyHKKOKYQLSGKXDO-LDADJPATSA-N
XLogP3.83
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.83
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'}

Analyze (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126250800
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50872672
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91043315
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
(4Z)-1-(3-bromophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317985
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 44784507) is (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1.
What is the InChIKey of (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HKKOKYQLSGKXDO-LDADJPATSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-13-4-2-6-15(10-13)24-21(27)18(20(26)23-22(24)28)12-17-8-9-19(31-17)14-5-3-7-16(11-14)25(29)30/h2-12H,1H3,(H,23,26,28)/b18-12+.
What are the key properties of (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 417.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 44784507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).