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Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester

PubChem CID
5352616
Structure
Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester_small.png
Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester
  • QVOVOBIUXJFNNO-ARJAWSKDSA-N
  • (Z)-3-Hexenyl 3,5-dinitrobenzoate
  • (Z)-Hex-3-enyl 3,5-dinitrobenzoate
Molecular Weight
294.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(Z)-hex-3-enyl] 3,5-dinitrobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H14N2O6/c1-2-3-4-5-6-21-13(16)10-7-11(14(17)18)9-12(8-10)15(19)20/h3-4,7-9H,2,5-6H2,1H3/b4-3-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QVOVOBIUXJFNNO-ARJAWSKDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC/C=C\CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C13H14N2O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
294.08518617 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
294.08518617 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
118Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
390
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2119, 2134, 2144, 2158, 2158
Standard polar
3147, 3117, 3134, 3158

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
373859
Library
Main library
Total Peaks
105
m/z Top Peak
82
m/z 2nd Highest
67
m/z 3rd Highest
195
Thumbnail
Thumbnail

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    (Z)-Hex-3-enyl 3,5-dinitrobenzoate
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS