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

C22H21N3O6 — CID 1340621

IUPAC(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)o1
InChIInChI=1S/C22H21N3O6/c1-13-11-15(25(29)30)7-9-17(13)19-10-8-16(31-19)12-18-20(26)23-22(28)24(21(18)27)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,26,28)/b18-12-
InChIKeyYVYIUXIBKLTREN-PDGQHHTCSA-N
MW423.43 g/mol
LogP3.96
Rot. Bonds4

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

(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1340621) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1340621
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)o1
InChIInChI=1S/C22H21N3O6/c1-13-11-15(25(29)30)7-9-17(13)19-10-8-16(31-19)12-18-20(26)23-22(28)24(21(18)27)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,26,28)/b18-12-
InChIKeyYVYIUXIBKLTREN-PDGQHHTCSA-N
XLogP3.96
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.96
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-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1335255
(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4287034
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 2173074
1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3951834
1-cyclohexyl-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4235137
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1340621) is (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)o1.
What is the InChIKey of (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YVYIUXIBKLTREN-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13-11-15(25(29)30)7-9-17(13)19-10-8-16(31-19)12-18-20(26)23-22(28)24(21(18)27)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,26,28)/b18-12-.
What are the key properties of (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 423.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1340621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).