ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate

C12H12F3N3O5 — CID 59136011

IUPACethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c1-3-22-11(19)7(2)16-17-9-5-4-8(23-12(13,14)15)6-10(9)18(20)21/h4-6,17H,3H2,1-2H3/b16-7-
InChIKeyDPWSXOQAWHQOMN-APSNUPSMSA-N
MW335.24 g/mol
LogP2.84
Rot. Bonds6

About ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate

ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate (PubChem CID 59136011) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
PubChem CID59136011
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Nameethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c1-3-22-11(19)7(2)16-17-9-5-4-8(23-12(13,14)15)6-10(9)18(20)21/h4-6,17H,3H2,1-2H3/b16-7-
InChIKeyDPWSXOQAWHQOMN-APSNUPSMSA-N
XLogP2.84
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
ethyl (2E,3Z)-3-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]-2-(phenylhydrazinylidene)butanoate
CID 6516323
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
CID 118341164
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate (CID 59136011) is ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N\Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate?
The InChIKey is DPWSXOQAWHQOMN-APSNUPSMSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c1-3-22-11(19)7(2)16-17-9-5-4-8(23-12(13,14)15)6-10(9)18(20)21/h4-6,17H,3H2,1-2H3/b16-7-.
What are the key properties of ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate?
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate has a molecular weight of 335.24 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 59136011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).