ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate

C13H13N3O3 — CID 7633287

IUPACethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(8-14)16-15-11-6-4-10(5-7-11)9(2)17/h4-7,15H,3H2,1-2H3/b16-12+
InChIKeyRSNNRLWMRLGHGJ-FOWTUZBSSA-N
MW259.26 g/mol
LogP1.74
Rot. Bonds5

About ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate

ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate (PubChem CID 7633287) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
PubChem CID7633287
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-3-19-13(18)12(8-14)16-15-11-6-4-10(5-7-11)9(2)17/h4-7,15H,3H2,1-2H3/b16-12+
InChIKeyRSNNRLWMRLGHGJ-FOWTUZBSSA-N
XLogP1.74
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 134918387
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate (CID 7633287) is ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=N/Nc1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate?
The InChIKey is RSNNRLWMRLGHGJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-19-13(18)12(8-14)16-15-11-6-4-10(5-7-11)9(2)17/h4-7,15H,3H2,1-2H3/b16-12+.
What are the key properties of ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate?
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate has a molecular weight of 259.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate is sourced from PubChem (CID 7633287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).