dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate

C14H15Br2NO4 — CID 168566168

IUPACdimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(Br)c(C)c1C)C(=O)OC
InChIInChI=1S/C14H15Br2NO4/c1-7-8(2)13(10(16)5-9(7)15)17-11(14(19)21-4)6-12(18)20-3/h5-6,17H,1-4H3/b11-6+
InChIKeyOYYJRWZGXFBXJY-IZZDOVSWSA-N
MW421.09 g/mol
LogP3.47
Rot. Bonds4

About dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate

dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate (PubChem CID 168566168) has the molecular formula C14H15Br2NO4 and a molecular weight of 421.09 g/mol. Its IUPAC name is dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
PubChem CID168566168
Molecular FormulaC14H15Br2NO4
Molecular Weight421.09 g/mol
Exact Mass418.94
IUPAC Namedimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(Br)cc(Br)c(C)c1C)C(=O)OC
InChIInChI=1S/C14H15Br2NO4/c1-7-8(2)13(10(16)5-9(7)15)17-11(14(19)21-4)6-12(18)20-3/h5-6,17H,1-4H3/b11-6+
InChIKeyOYYJRWZGXFBXJY-IZZDOVSWSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 53.47
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-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
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-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
CID 168566974
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate (CID 168566168) is dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(Br)cc(Br)c(C)c1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate?
The InChIKey is OYYJRWZGXFBXJY-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H15Br2NO4/c1-7-8(2)13(10(16)5-9(7)15)17-11(14(19)21-4)6-12(18)20-3/h5-6,17H,1-4H3/b11-6+.
What are the key properties of dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate?
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate has a molecular weight of 421.09 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate is sourced from PubChem (CID 168566168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).