dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate

C13H11F3N2O6 — CID 168565889

IUPACdimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C13H11F3N2O6/c1-23-11(19)6-10(12(20)24-2)17-9-4-3-7(18(21)22)5-8(9)13(14,15)16/h3-6,17H,1-2H3/b10-6+
InChIKeyFFYQXQVEOSUGJH-UXBLZVDNSA-N
MW348.23 g/mol
LogP2.26
Rot. Bonds5

About dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168565889) has the molecular formula C13H11F3N2O6 and a molecular weight of 348.23 g/mol. Its IUPAC name is dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168565889
Molecular FormulaC13H11F3N2O6
Molecular Weight348.23 g/mol
Exact Mass348.06
IUPAC Namedimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C13H11F3N2O6/c1-23-11(19)6-10(12(20)24-2)17-9-4-3-7(18(21)22)5-8(9)13(14,15)16/h3-6,17H,1-2H3/b10-6+
InChIKeyFFYQXQVEOSUGJH-UXBLZVDNSA-N
XLogP2.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate (CID 168565889) is dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is FFYQXQVEOSUGJH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11F3N2O6/c1-23-11(19)6-10(12(20)24-2)17-9-4-3-7(18(21)22)5-8(9)13(14,15)16/h3-6,17H,1-2H3/b10-6+.
What are the key properties of dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 348.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168565889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).