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

C12H13N3O3 — CID 6880876

IUPACethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(OC)cc1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)11(8-13)15-14-9-4-6-10(17-2)7-5-9/h4-7,14H,3H2,1-2H3/b15-11+
InChIKeyTWYQKCVYLPBHNO-RVDMUPIBSA-N
MW247.25 g/mol
LogP1.55
Rot. Bonds5

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

ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate (PubChem CID 6880876) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
PubChem CID6880876
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(OC)cc1
InChIInChI=1S/C12H13N3O3/c1-3-18-12(16)11(8-13)15-14-9-4-6-10(17-2)7-5-9/h4-7,14H,3H2,1-2H3/b15-11+
InChIKeyTWYQKCVYLPBHNO-RVDMUPIBSA-N
XLogP1.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.55
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-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
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
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6285525

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate (CID 6880876) is ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N/Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate?
The InChIKey is TWYQKCVYLPBHNO-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-12(16)11(8-13)15-14-9-4-6-10(17-2)7-5-9/h4-7,14H,3H2,1-2H3/b15-11+.
What are the key properties of ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate?
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.55, 5 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-methoxyphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6880876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).