dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate

C14H16BrNO6 — CID 168569669

IUPACdimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CO)cc(Br)cc1OC)C(=O)OC
InChIInChI=1S/C14H16BrNO6/c1-20-11-5-9(15)4-8(7-17)13(11)16-10(14(19)22-3)6-12(18)21-2/h4-6,16-17H,7H2,1-3H3/b10-6+
InChIKeyNJJOUTDVVJKXFW-UXBLZVDNSA-N
MW374.19 g/mol
LogP1.59
Rot. Bonds6

About dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate

dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate (PubChem CID 168569669) has the molecular formula C14H16BrNO6 and a molecular weight of 374.19 g/mol. Its IUPAC name is dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
PubChem CID168569669
Molecular FormulaC14H16BrNO6
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Namedimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CO)cc(Br)cc1OC)C(=O)OC
InChIInChI=1S/C14H16BrNO6/c1-20-11-5-9(15)4-8(7-17)13(11)16-10(14(19)22-3)6-12(18)21-2/h4-6,16-17H,7H2,1-3H3/b10-6+
InChIKeyNJJOUTDVVJKXFW-UXBLZVDNSA-N
XLogP1.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]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

dimethyl (E)-2-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
CID 168569667
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
CID 168567545
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate (CID 168569669) is dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(CO)cc(Br)cc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate?
The InChIKey is NJJOUTDVVJKXFW-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H16BrNO6/c1-20-11-5-9(15)4-8(7-17)13(11)16-10(14(19)22-3)6-12(18)21-2/h4-6,16-17H,7H2,1-3H3/b10-6+.
What are the key properties of dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate?
dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate has a molecular weight of 374.19 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate is sourced from PubChem (CID 168569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).