dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate

C12H11BrClNO4 — CID 168566776

IUPACdimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Br)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H11BrClNO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+
InChIKeyGJTVSWKBIBAFQQ-UXBLZVDNSA-N
MW348.58 g/mol
LogP2.74
Rot. Bonds4

About dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate

dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate (PubChem CID 168566776) has the molecular formula C12H11BrClNO4 and a molecular weight of 348.58 g/mol. Its IUPAC name is dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
PubChem CID168566776
Molecular FormulaC12H11BrClNO4
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Namedimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Br)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H11BrClNO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+
InChIKeyGJTVSWKBIBAFQQ-UXBLZVDNSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
CID 168566983
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(4-bromo-5-chloro-2-cyanoanilino)but-2-enedioate
CID 168568619
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
CID 168567355

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate (CID 168566776) is dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Br)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate?
The InChIKey is GJTVSWKBIBAFQQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11BrClNO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6+.
What are the key properties of dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate?
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate has a molecular weight of 348.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate is sourced from PubChem (CID 168566776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).