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(4-Nitrophenyl) 3-thiophen-2-ylprop-2-enoate

PubChem CID
586291
Structure
(4-Nitrophenyl) 3-thiophen-2-ylprop-2-enoate_small.png
(4-Nitrophenyl) 3-thiophen-2-ylprop-2-enoate_3D_Structure.png
Molecular Formula
Molecular Weight
275.28 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4-Nitrophenyl) 3-thiophen-2-ylprop-2-enoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl) 3-thiophen-2-ylprop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H9NO4S/c15-13(8-7-12-2-1-9-19-12)18-11-5-3-10(4-6-11)14(16)17/h1-9H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JIAIYOVZZUDUBY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CSC(=C1)C=CC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C13H9NO4S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.28 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
275.02522894 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
275.02522894 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
100Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
358
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

4 Spectral Information

4.1 UV Spectra

4.1.1 UV-VIS Spectra

1 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Catalog Number
RDR 2752
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. SpectraBase
    2-THIOPHENEACRYLIC ACID, p-NITROPHENYL ESTER
    https://spectrabase.com/spectrum/FO2cE55tF0P
    2-thiopheneacrylic acid, p-nitrophenyl ester
    https://spectrabase.com/spectrum/40B88OVsKOk
    2-thiopheneacrylic acid, p-nitrophenyl ester
    https://spectrabase.com/spectrum/CBCe7ETEoBl
  2. PubChem
CONTENTS