Benzoic acid, 3,5-dinitro, (Z)-3-hexenyl ester
PubChem CID
5352616
Structure
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
Chemical Structure Depiction
[(Z)-hex-3-enyl] 3,5-dinitrobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
QVOVOBIUXJFNNO-ARJAWSKDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C13H14N2O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
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)
Standard non-polar
2119, 2134, 2144, 2158, 2158
Standard polar
3147, 3117, 3134, 3158
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
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law(Z)-Hex-3-enyl 3,5-dinitrobenzoatehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS