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Ethyl alpha-hydroxy-O-nitrocinnamate

PubChem CID
5373874
Structure
Ethyl alpha-hydroxy-O-nitrocinnamate_small.png
Ethyl alpha-hydroxy-O-nitrocinnamate_3D_Structure.png
Molecular Formula
Synonyms
  • Ethyl alpha-hydroxy-O-nitrocinnamate
  • SCHEMBL12469566
  • BBELVDDRBNPYPN-YFHOEESVSA-N
  • Ethyl (2Z)-2-hydroxy-3-(2-nitrophenyl)-2-propenoate #
Molecular Weight
237.21 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl alpha-hydroxy-O-nitrocinnamate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-5-3-4-6-9(8)12(15)16/h3-7,13H,2H2,1H3/b10-7-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BBELVDDRBNPYPN-YFHOEESVSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC(=O)/C(=C/C1=CC=CC=C1[N+](=O)[O-])/O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H11NO5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
237.21 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
237.06372245 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
237.06372245 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
92.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
320
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
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
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 2010.01.29)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
243028
Library
Main library
Total Peaks
104
m/z Top Peak
163
m/z 2nd Highest
136
m/z 3rd Highest
237
Thumbnail
Thumbnail

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS