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

C15H7BrCl2N2O4 — CID 126113832

IUPAC(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)o1
InChIInChI=1S/C15H7BrCl2N2O4/c16-11-5-4-7(24-11)6-8-13(21)19-15(23)20(14(8)22)10-3-1-2-9(17)12(10)18/h1-6H,(H,19,21,23)/b8-6+
InChIKeyWJUXOYJOJDZDDM-SOFGYWHQSA-N
MW430.04 g/mol
LogP4.02
Rot. Bonds2

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

(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126113832) has the molecular formula C15H7BrCl2N2O4 and a molecular weight of 430.04 g/mol. Its IUPAC name is (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126113832
Molecular FormulaC15H7BrCl2N2O4
Molecular Weight430.04 g/mol
Exact Mass427.90
IUPAC Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)o1
InChIInChI=1S/C15H7BrCl2N2O4/c16-11-5-4-7(24-11)6-8-13(21)19-15(23)20(14(8)22)10-3-1-2-9(17)12(10)18/h1-6H,(H,19,21,23)/b8-6+
InChIKeyWJUXOYJOJDZDDM-SOFGYWHQSA-N
XLogP4.02
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.02
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-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6520689
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126102300
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121493
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126113832) is (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)o1.
What is the InChIKey of (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is WJUXOYJOJDZDDM-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H7BrCl2N2O4/c16-11-5-4-7(24-11)6-8-13(21)19-15(23)20(14(8)22)10-3-1-2-9(17)12(10)18/h1-6H,(H,19,21,23)/b8-6+.
What are the key properties of (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 430.04 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126113832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).