4-(2-Nitrophenyl)-3-oxobutanenitrile
PubChem CID
289831
Structure
Molecular Formula
Synonyms
- 4-(2-nitrophenyl)-3-oxobutanenitrile
- 86671-25-2
- NSC152135
- CBKinase1_010810
- CBKinase1_023210
Molecular Weight
204.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Chemical Structure Depiction
4-(2-nitrophenyl)-3-oxobutanenitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H8N2O3/c11-6-5-9(13)7-8-3-1-2-4-10(8)12(14)15/h1-4H,5,7H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
QNOGTAOEQLEAFB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C(C(=C1)CC(=O)CC#N)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H8N2O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
86671-25-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
204.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.6
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
204.05349212 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
204.05349212 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
86.7 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
300
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
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 2011.04.04)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox4-(2-nitrophenyl)-3-oxobutanenitrilehttps://comptox.epa.gov/dashboard/DTXSID20302619
- Wikidata4-(2-nitrophenyl)-3-oxobutanenitrilehttps://www.wikidata.org/wiki/Q82047486
- PubChem
CONTENTS