ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate

C11H8Cl3N3O2 — CID 23275272

IUPACethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2/c1-2-19-11(18)10(5-15)17-16-9-4-7(13)6(12)3-8(9)14/h3-4,16H,2H2,1H3
InChIKeySPCDQYLMZJOFHZ-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.50
Rot. Bonds4

About ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate

ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate (PubChem CID 23275272) has the molecular formula C11H8Cl3N3O2 and a molecular weight of 320.56 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
PubChem CID23275272
Molecular FormulaC11H8Cl3N3O2
Molecular Weight320.56 g/mol
Exact Mass318.97
IUPAC Nameethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H8Cl3N3O2/c1-2-19-11(18)10(5-15)17-16-9-4-7(13)6(12)3-8(9)14/h3-4,16H,2H2,1H3
InChIKeySPCDQYLMZJOFHZ-UHFFFAOYSA-N
XLogP3.50
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
CID 5333581
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
CID 57376629
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
CID 5420104
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
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate (CID 23275272) is ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate is CCOC(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate?
The InChIKey is SPCDQYLMZJOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2/c1-2-19-11(18)10(5-15)17-16-9-4-7(13)6(12)3-8(9)14/h3-4,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate?
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate has a molecular weight of 320.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 23275272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).