dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate

C14H13BrN2O5 — CID 168567545

IUPACdimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C14H13BrN2O5/c1-20-12-5-10(8(7-16)4-9(12)15)17-11(14(19)22-3)6-13(18)21-2/h4-6,17H,1-3H3/b11-6+
InChIKeyJMDVODFZSVDILT-IZZDOVSWSA-N
MW369.17 g/mol
LogP1.97
Rot. Bonds5

About dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate

dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate (PubChem CID 168567545) has the molecular formula C14H13BrN2O5 and a molecular weight of 369.17 g/mol. Its IUPAC name is dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
PubChem CID168567545
Molecular FormulaC14H13BrN2O5
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Namedimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C14H13BrN2O5/c1-20-12-5-10(8(7-16)4-9(12)15)17-11(14(19)22-3)6-13(18)21-2/h4-6,17H,1-3H3/b11-6+
InChIKeyJMDVODFZSVDILT-IZZDOVSWSA-N
XLogP1.97
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
CID 168568619
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
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-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
CID 168569669
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate (CID 168567545) is dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(OC)c(Br)cc1C#N)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate?
The InChIKey is JMDVODFZSVDILT-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13BrN2O5/c1-20-12-5-10(8(7-16)4-9(12)15)17-11(14(19)22-3)6-13(18)21-2/h4-6,17H,1-3H3/b11-6+.
What are the key properties of dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate?
dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate has a molecular weight of 369.17 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate is sourced from PubChem (CID 168567545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).