methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate

C11H7ClF3N3O2 — CID 138395565

IUPACmethyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=N\Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N3O2/c1-20-10(19)9(5-16)18-17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,17H,1H3/b18-9-
InChIKeyVURDVVKHOQJSRR-NVMNQCDNSA-N
MW305.64 g/mol
LogP2.82
Rot. Bonds3

About methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate

methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate (PubChem CID 138395565) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
PubChem CID138395565
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Namemethyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=N\Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N3O2/c1-20-10(19)9(5-16)18-17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,17H,1H3/b18-9-
InChIKeyVURDVVKHOQJSRR-NVMNQCDNSA-N
XLogP2.82
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.82
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

methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 72791009
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl (2Z)-2-cyano-2-[(2,4,6-trichlorophenyl)hydrazinylidene]acetate
CID 6199684
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
methyl (2Z)-2-cyano-2-[(2,5-dicyanophenyl)hydrazinylidene]acetate
CID 101123312
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate (CID 138395565) is methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate is COC(=O)/C(C#N)=N\Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate?
The InChIKey is VURDVVKHOQJSRR-NVMNQCDNSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c1-20-10(19)9(5-16)18-17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,17H,1H3/b18-9-.
What are the key properties of methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate?
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate has a molecular weight of 305.64 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate is sourced from PubChem (CID 138395565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).