dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate

C14H16BrNO4 — CID 168568635

IUPACdimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
SMILESCCc1ccc(Br)cc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-4-9-5-6-10(15)7-11(9)16-12(14(18)20-3)8-13(17)19-2/h5-8,16H,4H2,1-3H3/b12-8+
InChIKeyKZAMNSJESFSEPI-XYOKQWHBSA-N
MW342.19 g/mol
LogP2.65
Rot. Bonds5

About dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate

dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate (PubChem CID 168568635) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
PubChem CID168568635
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namedimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
SMILESCCc1ccc(Br)cc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C14H16BrNO4/c1-4-9-5-6-10(15)7-11(9)16-12(14(18)20-3)8-13(17)19-2/h5-8,16H,4H2,1-3H3/b12-8+
InChIKeyKZAMNSJESFSEPI-XYOKQWHBSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.65
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 (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
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-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
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 (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate (CID 168568635) is dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate is CCc1ccc(Br)cc1N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate?
The InChIKey is KZAMNSJESFSEPI-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-4-9-5-6-10(15)7-11(9)16-12(14(18)20-3)8-13(17)19-2/h5-8,16H,4H2,1-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate?
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate has a molecular weight of 342.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate is sourced from PubChem (CID 168568635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).