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Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate

PubChem CID
71385186
Structure
Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate_small.png
Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate_3D_Structure.png
Molecular Formula
Synonyms
  • 62565-10-0
  • DTXSID50807425
  • Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
  • DTXCID30758168
Molecular Weight
208.21 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-22
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-cyano-2-(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H12N2O3/c1-3-15-10(14)7(6-11)8-4-5-9(13)12(8)2/h3-5H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C(=C1CCC(=O)N1C)C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H12N2O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

62565-10-0

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.21 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
208.08479225 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
208.08479225 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
70.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
375
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 2012.11.26)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
T. Yamazakii & K. Matoba, University of Toyama, Toyama, Japan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 UV Spectra

4.2.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
T. Yamazaki & K. Matoba, University of Toyama, Toyama, Japan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Information Sources

  1. EPA DSSTox
    Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
    https://comptox.epa.gov/dashboard/DTXSID50807425
  2. SpectraBase
    a-cyano-1-methyl-5-oxo-delta 2,a-pyrrolidineacetic acid, ethyl ester
    https://spectrabase.com/spectrum/DLEGVyuJfhf
    alpha-cyano-1-methyl-5-oxo-delta^2,alpha-pyrrolidineacetic acid, ethyl ester
    https://spectrabase.com/spectrum/Aqx8u2TD2TA
    alpha-CYANO-1-METHYL-5-OXO-delta2,alpha-PYRROLIDINEACETIC ACID, ETHYL ESTER
    https://spectrabase.com/spectrum/HgZfunpHBTN
    alpha-CYANO-1-METHYL-5-OXO-DELTA^2^,^alpha-PYRROLIDINEACETIC ACID, ETHYL ESTER
    https://spectrabase.com/spectrum/CXAvZlHtKpX
  3. Wikidata
    Ethyl cyano(1-methyl-5-oxopyrrolidin-2-ylidene)acetate
    https://www.wikidata.org/wiki/Q82783523
  4. PubChem
CONTENTS