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

C22H14ClN3O6 — CID 2300372

IUPAC(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O6/c1-12-6-7-13(10-17(12)23)25-21(28)16(20(27)24-22(25)29)11-14-8-9-19(32-14)15-4-2-3-5-18(15)26(30)31/h2-11H,1H3,(H,24,27,29)/b16-11-
InChIKeyLGYSUCOKISLZBL-WJDWOHSUSA-N
MW451.82 g/mol
LogP4.48
Rot. Bonds4

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

(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2300372) has the molecular formula C22H14ClN3O6 and a molecular weight of 451.82 g/mol. Its IUPAC name is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2300372
Molecular FormulaC22H14ClN3O6
Molecular Weight451.82 g/mol
Exact Mass451.06
IUPAC Name(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClN3O6/c1-12-6-7-13(10-17(12)23)25-21(28)16(20(27)24-22(25)29)11-14-8-9-19(32-14)15-4-2-3-5-18(15)26(30)31/h2-11H,1H3,(H,24,27,29)/b16-11-
InChIKeyLGYSUCOKISLZBL-WJDWOHSUSA-N
XLogP4.48
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 54.48
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-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
(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
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1312884
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2300372) is (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1Cl.
What is the InChIKey of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LGYSUCOKISLZBL-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H14ClN3O6/c1-12-6-7-13(10-17(12)23)25-21(28)16(20(27)24-22(25)29)11-14-8-9-19(32-14)15-4-2-3-5-18(15)26(30)31/h2-11H,1H3,(H,24,27,29)/b16-11-.
What are the key properties of (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 451.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2300372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).