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

C15H8ClN3O6 — CID 1353327

IUPAC1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H8ClN3O6/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22)
InChIKeyOMIIVUNBBSGRFP-UHFFFAOYSA-N
MW361.70 g/mol
LogP2.51
Rot. Bonds3

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

1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1353327) has the molecular formula C15H8ClN3O6 and a molecular weight of 361.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1353327
Molecular FormulaC15H8ClN3O6
Molecular Weight361.70 g/mol
Exact Mass361.01
IUPAC Name1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H8ClN3O6/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22)
InChIKeyOMIIVUNBBSGRFP-UHFFFAOYSA-N
XLogP2.51
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 52.51
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

1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
1-(3-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353496
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2274211
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2274212
(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-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353329
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one
CID 5406715

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1353327) is 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OMIIVUNBBSGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O6/c16-8-1-3-9(4-2-8)18-14(21)11(13(20)17-15(18)22)7-10-5-6-12(25-10)19(23)24/h1-7H,(H,17,20,22).
What are the key properties of 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 361.70 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1353327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).