ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate

C12H13Br2NO2 — CID 80548099

IUPACethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h3-6,8,15H,2,7H2,1H3/b4-3+
InChIKeyOKQJQKFSTSFRPL-ONEGZZNKSA-N
MW363.05 g/mol
LogP3.74
Rot. Bonds5

About ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate

ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate (PubChem CID 80548099) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
PubChem CID80548099
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Nameethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h3-6,8,15H,2,7H2,1H3/b4-3+
InChIKeyOKQJQKFSTSFRPL-ONEGZZNKSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate (CID 80548099) is ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate is CCOC(=O)/C=C/CNc1ccc(Br)cc1Br.
What is the InChIKey of ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate?
The InChIKey is OKQJQKFSTSFRPL-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-2-17-12(16)4-3-7-15-11-6-5-9(13)8-10(11)14/h3-6,8,15H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate?
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate has a molecular weight of 363.05 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate is sourced from PubChem (CID 80548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).