phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate

C18H15N3O3 — CID 134918387

IUPACphenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
SMILESCc1ccc(N/N=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-13-7-9-15(10-8-13)20-21-16(11-19)18(23)24-12-17(22)14-5-3-2-4-6-14/h2-10,20H,12H2,1H3/b21-16+
InChIKeyXEBCXBWEVZHVEJ-LTGZKZEYSA-N
MW321.34 g/mol
LogP2.71
Rot. Bonds6

About phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate

phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate (PubChem CID 134918387) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namephenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
PubChem CID134918387
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namephenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
SMILESCc1ccc(N/N=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-13-7-9-15(10-8-13)20-21-16(11-19)18(23)24-12-17(22)14-5-3-2-4-6-14/h2-10,20H,12H2,1H3/b21-16+
InChIKeyXEBCXBWEVZHVEJ-LTGZKZEYSA-N
XLogP2.71
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.71
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

methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
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
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
CID 134868912
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
(1E)-2-amino-N-(4-methylanilino)-2-sulfanylideneethanimidoyl cyanide
CID 5368595

Frequently Asked Questions

What is the IUPAC name of phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate?
The IUPAC name of phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate (CID 134918387) is phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate?
The canonical SMILES for phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate is Cc1ccc(N/N=C(\C#N)C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate?
The InChIKey is XEBCXBWEVZHVEJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-13-7-9-15(10-8-13)20-21-16(11-19)18(23)24-12-17(22)14-5-3-2-4-6-14/h2-10,20H,12H2,1H3/b21-16+.
What are the key properties of phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate?
phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate has a molecular weight of 321.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 134918387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).