dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate

C13H10BrClN2O4 — CID 168568619

IUPACdimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)c(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C13H10BrClN2O4/c1-20-12(18)5-11(13(19)21-2)17-10-4-9(15)8(14)3-7(10)6-16/h3-5,17H,1-2H3/b11-5+
InChIKeyYLKJPAWCTFUBAM-VZUCSPMQSA-N
MW373.59 g/mol
LogP2.62
Rot. Bonds4

About dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate

dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate (PubChem CID 168568619) has the molecular formula C13H10BrClN2O4 and a molecular weight of 373.59 g/mol. Its IUPAC name is dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
PubChem CID168568619
Molecular FormulaC13H10BrClN2O4
Molecular Weight373.59 g/mol
Exact Mass371.95
IUPAC Namedimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)c(Br)cc1C#N)C(=O)OC
InChIInChI=1S/C13H10BrClN2O4/c1-20-12(18)5-11(13(19)21-2)17-10-4-9(15)8(14)3-7(10)6-16/h3-5,17H,1-2H3/b11-5+
InChIKeyYLKJPAWCTFUBAM-VZUCSPMQSA-N
XLogP2.62
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
CID 168567545
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate (CID 168568619) is dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(Cl)c(Br)cc1C#N)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate?
The InChIKey is YLKJPAWCTFUBAM-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H10BrClN2O4/c1-20-12(18)5-11(13(19)21-2)17-10-4-9(15)8(14)3-7(10)6-16/h3-5,17H,1-2H3/b11-5+.
What are the key properties of dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate?
dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate has a molecular weight of 373.59 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate is sourced from PubChem (CID 168568619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).