methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate

C12H7F3N4O2 — CID 169337670

IUPACmethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NN=C(C#N)C#N
InChIInChI=1S/C12H7F3N4O2/c1-21-11(20)9-3-2-7(12(13,14)15)4-10(9)19-18-8(5-16)6-17/h2-4,19H,1H3
InChIKeySWHJMNSZRFGAAO-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate

methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate (PubChem CID 169337670) has the molecular formula C12H7F3N4O2 and a molecular weight of 296.21 g/mol. Its IUPAC name is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
PubChem CID169337670
Molecular FormulaC12H7F3N4O2
Molecular Weight296.21 g/mol
Exact Mass296.05
IUPAC Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NN=C(C#N)C#N
InChIInChI=1S/C12H7F3N4O2/c1-21-11(20)9-3-2-7(12(13,14)15)4-10(9)19-18-8(5-16)6-17/h2-4,19H,1H3
InChIKeySWHJMNSZRFGAAO-UHFFFAOYSA-N
XLogP2.31
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
2-[[2-phenoxy-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340503
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
2-[2-(dicyanomethylidene)hydrazinyl]-N'-phenyl-5-(trifluoromethyl)benzohydrazide
CID 169340655
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate (CID 169337670) is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NN=C(C#N)C#N.
What is the InChIKey of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate?
The InChIKey is SWHJMNSZRFGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O2/c1-21-11(20)9-3-2-7(12(13,14)15)4-10(9)19-18-8(5-16)6-17/h2-4,19H,1H3.
What are the key properties of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate?
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate has a molecular weight of 296.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 169337670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).