4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate

C21H18N3O7- — CID 2283542

IUPAC4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C21H19N3O7/c1-4-31-17-10-13(9-16(18(17)25)24(29)30)8-14-19(26)22-21(28)23(20(14)27)15-7-11(2)5-6-12(15)3/h5-10,25H,4H2,1-3H3,(H,22,26,28)/p-1/b14-8+
InChIKeyWIPCFEVCPANGHO-RIYZIHGNSA-M
MW424.39 g/mol
LogP2.35
Rot. Bonds5

About 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate

4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate (PubChem CID 2283542) has the molecular formula C21H18N3O7- and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate
PubChem CID2283542
Molecular FormulaC21H18N3O7-
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C21H19N3O7/c1-4-31-17-10-13(9-16(18(17)25)24(29)30)8-14-19(26)22-21(28)23(20(14)27)15-7-11(2)5-6-12(15)3/h5-10,25H,4H2,1-3H3,(H,22,26,28)/p-1/b14-8+
InChIKeyWIPCFEVCPANGHO-RIYZIHGNSA-M
XLogP2.35
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240576
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255745
2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
CID 2267201
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6814047
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241794
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377704
(5E)-1-(3-chloro-2-methylphenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126089429
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6841586

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate (CID 2283542) is 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate?
The InChIKey is WIPCFEVCPANGHO-RIYZIHGNSA-M. The full InChI is InChI=1S/C21H19N3O7/c1-4-31-17-10-13(9-16(18(17)25)24(29)30)8-14-19(26)22-21(28)23(20(14)27)15-7-11(2)5-6-12(15)3/h5-10,25H,4H2,1-3H3,(H,22,26,28)/p-1/b14-8+.
What are the key properties of 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate?
4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate has a molecular weight of 424.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate is sourced from PubChem (CID 2283542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).