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

C21H11Cl2N3O6 — CID 3588939

IUPAC5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H11Cl2N3O6/c22-12-2-4-13(5-3-12)25-20(28)15(19(27)24-21(25)29)10-14-6-8-18(32-14)11-1-7-16(23)17(9-11)26(30)31/h1-10H,(H,24,27,29)
InChIKeyBNRMYDJSLDMMCX-UHFFFAOYSA-N
MW472.24 g/mol
LogP4.83
Rot. Bonds4

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

5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3588939) has the molecular formula C21H11Cl2N3O6 and a molecular weight of 472.24 g/mol. Its IUPAC name is 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3588939
Molecular FormulaC21H11Cl2N3O6
Molecular Weight472.24 g/mol
Exact Mass471.00
IUPAC Name5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H11Cl2N3O6/c22-12-2-4-13(5-3-12)25-20(28)15(19(27)24-21(25)29)10-14-6-8-18(32-14)11-1-7-16(23)17(9-11)26(30)31/h1-10H,(H,24,27,29)
InChIKeyBNRMYDJSLDMMCX-UHFFFAOYSA-N
XLogP4.83
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 54.83
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'}

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Related Compounds

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248263
(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532572
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236772
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148431

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 3588939) is 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BNRMYDJSLDMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2N3O6/c22-12-2-4-13(5-3-12)25-20(28)15(19(27)24-21(25)29)10-14-6-8-18(32-14)11-1-7-16(23)17(9-11)26(30)31/h1-10H,(H,24,27,29).
What are the key properties of 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 472.24 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3588939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).