ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate

C13H15N3O3 — CID 6895831

IUPACethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(C)ccc1OC
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11(8-14)16-15-10-7-9(2)5-6-12(10)18-3/h5-7,15H,4H2,1-3H3/b16-11+
InChIKeyVMEGCRDMUNCRJW-LFIBNONCSA-N
MW261.28 g/mol
LogP1.86
Rot. Bonds5

About ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate

ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate (PubChem CID 6895831) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
PubChem CID6895831
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(C)ccc1OC
InChIInChI=1S/C13H15N3O3/c1-4-19-13(17)11(8-14)16-15-10-7-9(2)5-6-12(10)18-3/h5-7,15H,4H2,1-3H3/b16-11+
InChIKeyVMEGCRDMUNCRJW-LFIBNONCSA-N
XLogP1.86
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.86
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-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl 2-chloro-2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]acetate
CID 131632768
2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate
CID 6218604
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate (CID 6895831) is ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N/Nc1cc(C)ccc1OC.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate?
The InChIKey is VMEGCRDMUNCRJW-LFIBNONCSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(17)11(8-14)16-15-10-7-9(2)5-6-12(10)18-3/h5-7,15H,4H2,1-3H3/b16-11+.
What are the key properties of ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate?
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.86, 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-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6895831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).