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

C15H8ClN3O6 — CID 3122089

IUPAC5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C15H8ClN3O6/c16-7-1-3-11(19(23)24)9(5-7)12-4-2-8(25-12)6-10-13(20)17-15(22)18-14(10)21/h1-6H,(H2,17,18,20,21,22)
InChIKeyJGFJRCLVHKIQML-UHFFFAOYSA-N
MW361.70 g/mol
LogP2.26
Rot. Bonds3

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

5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3122089) has the molecular formula C15H8ClN3O6 and a molecular weight of 361.70 g/mol. Its IUPAC name is 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3122089
Molecular FormulaC15H8ClN3O6
Molecular Weight361.70 g/mol
Exact Mass361.01
IUPAC Name5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1
InChIInChI=1S/C15H8ClN3O6/c16-7-1-3-11(19(23)24)9(5-7)12-4-2-8(25-12)6-10-13(20)17-15(22)18-14(10)21/h1-6H,(H2,17,18,20,21,22)
InChIKeyJGFJRCLVHKIQML-UHFFFAOYSA-N
XLogP2.26
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 52.26
H-Bond Donors ≤ 52
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

5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 691845
5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2256034
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2199466
1-allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2262142
1-allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2170126
5-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3106793
5-((5-(4-nitrophenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2207831
5-{[5-(3-Methyl-4-nitrophenyl)furan-2-YL]methylidene}-1,3-diazinane-2,4,6-trione
CID 2866016
5-{[5-(2-Chloro-4-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2243859
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 2163117
(5Z)-5-{[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene}-1-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5441486
5-{[5-(2-Chloro-5-nitrophenyl)-2-furyl]methylene}-1,3-diazolidine-2,4-dione
CID 6268345

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3122089) is 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1.
What is the InChIKey of 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JGFJRCLVHKIQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O6/c16-7-1-3-11(19(23)24)9(5-7)12-4-2-8(25-12)6-10-13(20)17-15(22)18-14(10)21/h1-6H,(H2,17,18,20,21,22).
What are the key properties of 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 361.70 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3122089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).