ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate

C12H13N3O2 — CID 5359955

IUPACethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N\Nc1cccc(C)c1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11(8-13)15-14-10-6-4-5-9(2)7-10/h4-7,14H,3H2,1-2H3/b15-11-
InChIKeyGRLXXLBSLUTTDE-PTNGSMBKSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds4

About ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate

ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate (PubChem CID 5359955) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
PubChem CID5359955
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N\Nc1cccc(C)c1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11(8-13)15-14-10-6-4-5-9(2)7-10/h4-7,14H,3H2,1-2H3/b15-11-
InChIKeyGRLXXLBSLUTTDE-PTNGSMBKSA-N
XLogP1.85
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
CID 829140
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate (CID 5359955) is ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N\Nc1cccc(C)c1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate?
The InChIKey is GRLXXLBSLUTTDE-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)11(8-13)15-14-10-6-4-5-9(2)7-10/h4-7,14H,3H2,1-2H3/b15-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate?
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate has a molecular weight of 231.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 5359955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).