dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate

C12H10BrCl2NO4 — CID 168566178

IUPACdimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C12H10BrCl2NO4/c1-19-10(17)5-9(12(18)20-2)16-11-7(13)3-6(14)4-8(11)15/h3-5,16H,1-2H3/b9-5+
InChIKeyNIJIYZFJSYCFBE-WEVVVXLNSA-N
MW383.03 g/mol
LogP3.40
Rot. Bonds4

About dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate

dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate (PubChem CID 168566178) has the molecular formula C12H10BrCl2NO4 and a molecular weight of 383.03 g/mol. Its IUPAC name is dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
PubChem CID168566178
Molecular FormulaC12H10BrCl2NO4
Molecular Weight383.03 g/mol
Exact Mass380.92
IUPAC Namedimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Cl)cc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C12H10BrCl2NO4/c1-19-10(17)5-9(12(18)20-2)16-11-7(13)3-6(14)4-8(11)15/h3-5,16H,1-2H3/b9-5+
InChIKeyNIJIYZFJSYCFBE-WEVVVXLNSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.03
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-[2,6-dichloro-4-(trifluoromethylsulfanyl)anilino]but-2-enedioate
CID 168567686
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-(2,6-dibromo-4-cyclohexylanilino)but-2-enedioate
CID 168567777
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
CID 168568619
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate (CID 168566178) is dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(Cl)cc(Cl)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate?
The InChIKey is NIJIYZFJSYCFBE-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H10BrCl2NO4/c1-19-10(17)5-9(12(18)20-2)16-11-7(13)3-6(14)4-8(11)15/h3-5,16H,1-2H3/b9-5+.
What are the key properties of dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate?
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate has a molecular weight of 383.03 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate is sourced from PubChem (CID 168566178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).