An official website of the United States government

Dimethyl 2-(3,4-dichloroanilino)but-2-enedioate

PubChem CID
2799111
Structure
Dimethyl 2-(3,4-dichloroanilino)but-2-enedioate_small.png
Dimethyl 2-(3,4-dichloroanilino)but-2-enedioate_3D_Structure.png
Molecular Formula
Molecular Weight
304.12 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dimethyl 2-(3,4-dichloroanilino)but-2-enedioate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ph(3,4-diCl)-Dha(CO2Me)-OMe
Sequence
X
IUPAC
N-(3,4-dichlorophenyl)-3-(methoxycarbonyl)-2,3-didehydro-alanine methyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

dimethyl 2-(3,4-dichloroanilino)but-2-enedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H11Cl2NO4/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
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

OZMFGQQNNWNJMS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

COC(=O)C=C(C(=O)OC)NC1=CC(=C(C=C1)Cl)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C12H11Cl2NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.12 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
303.0065132 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
303.0065132 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
64.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
373
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

5.1.2 13C NMR Spectra

Source of Sample
Maybridge Chemical Company Ltd., North Cornwall, England
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

5.2 IR Spectra

5.2.1 FTIR Spectra

Technique
FILM (CAST FROM CHCl3)
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Catalog Number
BTB 5400
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. SpectraBase
    (3,4-DICHLOROANILINO)BUTENEDIOIC ACID, DIMETHYL ESTER
    https://spectrabase.com/spectrum/F5b8RGBRipj
    (3,4-dichloroanilino)butenedioic acid, dimethyl ester
    https://spectrabase.com/spectrum/FDkxcx6KMh1
    (3,4-DICHLOROANILINO)BUTENEDIOIC ACID, DIMETHYL ESTER
    https://spectrabase.com/spectrum/9IIvtZrmJI9
  2. PubChem
CONTENTS