methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate

C10H8ClN3O2 — CID 5392737

IUPACmethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2/c1-16-10(15)9(6-12)14-13-8-4-2-7(11)3-5-8/h2-5,13H,1H3/b14-9-
InChIKeyPAKZUHNGLQZXKB-ZROIWOOFSA-N
MW237.65 g/mol
LogP1.80
Rot. Bonds3

About methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate

methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate (PubChem CID 5392737) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
PubChem CID5392737
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Namemethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2/c1-16-10(15)9(6-12)14-13-8-4-2-7(11)3-5-8/h2-5,13H,1H3/b14-9-
InChIKeyPAKZUHNGLQZXKB-ZROIWOOFSA-N
XLogP1.80
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate (CID 5392737) is methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate is COC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1.
What is the InChIKey of methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate?
The InChIKey is PAKZUHNGLQZXKB-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-16-10(15)9(6-12)14-13-8-4-2-7(11)3-5-8/h2-5,13H,1H3/b14-9-.
What are the key properties of methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate?
methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate has a molecular weight of 237.65 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetate is sourced from PubChem (CID 5392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).