dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate

C13H14BrNO5 — CID 168568946

IUPACdimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC)cc1Br)C(=O)OC
InChIInChI=1S/C13H14BrNO5/c1-18-8-4-5-10(9(14)6-8)15-11(13(17)20-3)7-12(16)19-2/h4-7,15H,1-3H3/b11-7+
InChIKeyADCGBUJOCVCANI-YRNVUSSQSA-N
MW344.16 g/mol
LogP2.10
Rot. Bonds5

About dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate

dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate (PubChem CID 168568946) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
PubChem CID168568946
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Namedimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC)cc1Br)C(=O)OC
InChIInChI=1S/C13H14BrNO5/c1-18-8-4-5-10(9(14)6-8)15-11(13(17)20-3)7-12(16)19-2/h4-7,15H,1-3H3/b11-7+
InChIKeyADCGBUJOCVCANI-YRNVUSSQSA-N
XLogP2.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-(2-bromo-4-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

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate (CID 168568946) is dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OC)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate?
The InChIKey is ADCGBUJOCVCANI-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-18-8-4-5-10(9(14)6-8)15-11(13(17)20-3)7-12(16)19-2/h4-7,15H,1-3H3/b11-7+.
What are the key properties of dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate?
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate has a molecular weight of 344.16 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate is sourced from PubChem (CID 168568946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).