dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate

C13H10ClF3N2O6 — CID 168567278

IUPACdimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl)C(=O)OC
InChIInChI=1S/C13H10ClF3N2O6/c1-24-10(20)5-8(12(21)25-2)18-7-3-6(13(15,16)17)4-9(11(7)14)19(22)23/h3-5,18H,1-2H3/b8-5+
InChIKeySDJUJZMILMZJKK-VMPITWQZSA-N
MW382.68 g/mol
LogP2.91
Rot. Bonds5

About dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567278) has the molecular formula C13H10ClF3N2O6 and a molecular weight of 382.68 g/mol. Its IUPAC name is dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567278
Molecular FormulaC13H10ClF3N2O6
Molecular Weight382.68 g/mol
Exact Mass382.02
IUPAC Namedimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl)C(=O)OC
InChIInChI=1S/C13H10ClF3N2O6/c1-24-10(20)5-8(12(21)25-2)18-7-3-6(13(15,16)17)4-9(11(7)14)19(22)23/h3-5,18H,1-2H3/b8-5+
InChIKeySDJUJZMILMZJKK-VMPITWQZSA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.68
LogP ≤ 52.91
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'}

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Related Compounds

dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168567920
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168567278) is dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is SDJUJZMILMZJKK-VMPITWQZSA-N. The full InChI is InChI=1S/C13H10ClF3N2O6/c1-24-10(20)5-8(12(21)25-2)18-7-3-6(13(15,16)17)4-9(11(7)14)19(22)23/h3-5,18H,1-2H3/b8-5+.
What are the key properties of dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 382.68 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).