diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate

C16H18N4O9 — CID 42647602

IUPACdiethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
SMILESCCOC(=O)CC(=O)/C(CC(=O)OCC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O9/c1-3-28-15(22)8-12(14(21)9-16(23)29-4-2)18-17-11-6-5-10(19(24)25)7-13(11)20(26)27/h5-7,17H,3-4,8-9H2,1-2H3/b18-12-
InChIKeyCYFGXJOITYQGDL-PDGQHHTCSA-N
MW410.34 g/mol
LogP1.75
Rot. Bonds11

About diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate

diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate (PubChem CID 42647602) has the molecular formula C16H18N4O9 and a molecular weight of 410.34 g/mol. Its IUPAC name is diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate.

Molecular Properties

Compound Namediethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
PubChem CID42647602
Molecular FormulaC16H18N4O9
Molecular Weight410.34 g/mol
Exact Mass410.11
IUPAC Namediethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
SMILESCCOC(=O)CC(=O)/C(CC(=O)OCC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O9/c1-3-28-15(22)8-12(14(21)9-16(23)29-4-2)18-17-11-6-5-10(19(24)25)7-13(11)20(26)27/h5-7,17H,3-4,8-9H2,1-2H3/b18-12-
InChIKeyCYFGXJOITYQGDL-PDGQHHTCSA-N
XLogP1.75
TPSA180.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate?
The IUPAC name of diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate (CID 42647602) is diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate.
What is the SMILES notation for diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate?
The canonical SMILES for diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate is CCOC(=O)CC(=O)/C(CC(=O)OCC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate?
The InChIKey is CYFGXJOITYQGDL-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H18N4O9/c1-3-28-15(22)8-12(14(21)9-16(23)29-4-2)18-17-11-6-5-10(19(24)25)7-13(11)20(26)27/h5-7,17H,3-4,8-9H2,1-2H3/b18-12-.
What are the key properties of diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate?
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate has a molecular weight of 410.34 g/mol, XLogP of 1.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate is sourced from PubChem (CID 42647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).