methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C11H7F3N4O4 — CID 138395566

IUPACmethyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)/C(C#N)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4/c1-22-10(19)8(5-15)17-16-7-3-2-6(11(12,13)14)4-9(7)18(20)21/h2-4,16H,1H3/b17-8-
InChIKeyUSHDVLNIGSADET-IUXPMGMMSA-N
MW316.20 g/mol
LogP2.08
Rot. Bonds4

About methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate

methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 138395566) has the molecular formula C11H7F3N4O4 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID138395566
Molecular FormulaC11H7F3N4O4
Molecular Weight316.20 g/mol
Exact Mass316.04
IUPAC Namemethyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)/C(C#N)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4/c1-22-10(19)8(5-15)17-16-7-3-2-6(11(12,13)14)4-9(7)18(20)21/h2-4,16H,1H3/b17-8-
InChIKeyUSHDVLNIGSADET-IUXPMGMMSA-N
XLogP2.08
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
CID 23276013
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173
methyl 2-cyano-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 72791009

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 138395566) is methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate is COC(=O)/C(C#N)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is USHDVLNIGSADET-IUXPMGMMSA-N. The full InChI is InChI=1S/C11H7F3N4O4/c1-22-10(19)8(5-15)17-16-7-3-2-6(11(12,13)14)4-9(7)18(20)21/h2-4,16H,1H3/b17-8-.
What are the key properties of methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 316.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 138395566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).