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

C18H11ClN3O7- — CID 2267283

IUPAC2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-]
InChIInChI=1S/C18H12ClN3O7/c1-29-14-8-12(22(27)28)6-9(15(14)23)7-13-16(24)20-18(26)21(17(13)25)11-4-2-10(19)3-5-11/h2-8,23H,1H3,(H,20,24,26)/p-1/b13-7+
InChIKeyKDYSIWUHBUPDMJ-NTUHNPAUSA-M
MW416.75 g/mol
LogP2.00
Rot. Bonds4

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

2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate (PubChem CID 2267283) has the molecular formula C18H11ClN3O7- and a molecular weight of 416.75 g/mol. Its IUPAC name is 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
PubChem CID2267283
Molecular FormulaC18H11ClN3O7-
Molecular Weight416.75 g/mol
Exact Mass416.03
IUPAC Name2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-]
InChIInChI=1S/C18H12ClN3O7/c1-29-14-8-12(22(27)28)6-9(15(14)23)7-13-16(24)20-18(26)21(17(13)25)11-4-2-10(19)3-5-11/h2-8,23H,1H3,(H,20,24,26)/p-1/b13-7+
InChIKeyKDYSIWUHBUPDMJ-NTUHNPAUSA-M
XLogP2.00
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 52.00
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

2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
CID 2258318
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 124550588
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868005
[2-bromo-6-methoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074823
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885214
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate (CID 2267283) is 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-].
What is the InChIKey of 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?
The InChIKey is KDYSIWUHBUPDMJ-NTUHNPAUSA-M. The full InChI is InChI=1S/C18H12ClN3O7/c1-29-14-8-12(22(27)28)6-9(15(14)23)7-13-16(24)20-18(26)21(17(13)25)11-4-2-10(19)3-5-11/h2-8,23H,1H3,(H,20,24,26)/p-1/b13-7+.
What are the key properties of 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate?
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 416.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 2267283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).