ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate

C13H15N3O3 — CID 5406081

IUPACethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(OCC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-18-11-7-5-10(6-8-11)15-16-12(9-14)13(17)19-4-2/h5-8,15H,3-4H2,1-2H3/b16-12+
InChIKeyNDPUBUUSOWVRRL-FOWTUZBSSA-N
MW261.28 g/mol
LogP1.94
Rot. Bonds6

About ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate

ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate (PubChem CID 5406081) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
PubChem CID5406081
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(OCC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-18-11-7-5-10(6-8-11)15-16-12(9-14)13(17)19-4-2/h5-8,15H,3-4H2,1-2H3/b16-12+
InChIKeyNDPUBUUSOWVRRL-FOWTUZBSSA-N
XLogP1.94
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.94
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 (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
CID 829140
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide
CID 45123655

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate (CID 5406081) is ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N/Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate?
The InChIKey is NDPUBUUSOWVRRL-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-18-11-7-5-10(6-8-11)15-16-12(9-14)13(17)19-4-2/h5-8,15H,3-4H2,1-2H3/b16-12+.
What are the key properties of ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate?
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 5406081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).