methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C11H6Cl2F3N3O2 — CID 72791009

IUPACmethyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N3O2/c1-21-10(20)8(4-17)18-19-9-6(12)2-5(3-7(9)13)11(14,15)16/h2-3,19H,1H3
InChIKeyUZWPGAVSMQZSFX-UHFFFAOYSA-N
MW340.09 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate

methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 72791009) has the molecular formula C11H6Cl2F3N3O2 and a molecular weight of 340.09 g/mol. Its IUPAC name is methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID72791009
Molecular FormulaC11H6Cl2F3N3O2
Molecular Weight340.09 g/mol
Exact Mass338.98
IUPAC Namemethyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N3O2/c1-21-10(20)8(4-17)18-19-9-6(12)2-5(3-7(9)13)11(14,15)16/h2-3,19H,1H3
InChIKeyUZWPGAVSMQZSFX-UHFFFAOYSA-N
XLogP3.48
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 53.48
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'}

Analyze methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 72791009) is methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate is COC(=O)C(C#N)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is UZWPGAVSMQZSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3O2/c1-21-10(20)8(4-17)18-19-9-6(12)2-5(3-7(9)13)11(14,15)16/h2-3,19H,1H3.
What are the key properties of methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 340.09 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 72791009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).