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

C14H14BrNO6 — CID 168570100

IUPACdimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)OC)cc1Br)C(=O)OC
InChIInChI=1S/C14H14BrNO6/c1-20-12(17)7-11(14(19)22-3)16-10-5-4-8(6-9(10)15)13(18)21-2/h4-7,16H,1-3H3/b11-7+
InChIKeyLDLYHWPZZINLDG-YRNVUSSQSA-N
MW372.17 g/mol
LogP1.88
Rot. Bonds5

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

dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate (PubChem CID 168570100) has the molecular formula C14H14BrNO6 and a molecular weight of 372.17 g/mol. Its IUPAC name is dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
PubChem CID168570100
Molecular FormulaC14H14BrNO6
Molecular Weight372.17 g/mol
Exact Mass371.00
IUPAC Namedimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)OC)cc1Br)C(=O)OC
InChIInChI=1S/C14H14BrNO6/c1-20-12(17)7-11(14(19)22-3)16-10-5-4-8(6-9(10)15)13(18)21-2/h4-7,16H,1-3H3/b11-7+
InChIKeyLDLYHWPZZINLDG-YRNVUSSQSA-N
XLogP1.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
[2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4-propan-2-yloxycarbonylphenyl]boronic acid
CID 168569004
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate (CID 168570100) is dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C(=O)OC)cc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate?
The InChIKey is LDLYHWPZZINLDG-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14BrNO6/c1-20-12(17)7-11(14(19)22-3)16-10-5-4-8(6-9(10)15)13(18)21-2/h4-7,16H,1-3H3/b11-7+.
What are the key properties of dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate?
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate has a molecular weight of 372.17 g/mol, XLogP of 1.88, 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-bromo-4-methoxycarbonylanilino)but-2-enedioate is sourced from PubChem (CID 168570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).