RSC
SyntheticPages

Login
Register

About
More Searches
Web APIs
Help

Want to comment
on this record?

2D

3D

Save

Zoom
- Double-bond stereo

(2E)-3-(2-Oxo-1-pyrrolidinyl)acrylonitrile

ChemSpider ID: 21407766
Molecular Formula: C₇H₈N₂O
Monoisotopic mass: 136.063995361328 Da
Systematic name

(2E)-3-(2-Oxo-1-pyrrolidinyl)acrylonitrile
SMILES and InChIs

SMILES:

N#C\C=C\N1CCCC1=O Copied

Std. InChI:

InChI=1S/C7H8N2O/c8-4-2-6-9-5-1-3-7(9)10/h2,6H,1,3,5H2/b6-2+ Copied

Std. InChIKey:

IHAOBFLMOIHARU-QHHAFSJGSA-N Copied

ChemSpider Searches

Search ChemSpider for:

Records with the same molecular formula
Compounds with the same skeleton
Use this molecule in a structure search

Search external sites for this structure:

Search Google for exact structure
Search Google for structures with same skeleton

Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.008	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.01	ACD/LogD (pH 7.4):	-0.01
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	23.60	ACD/KOC (pH 7.4):	23.60
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	44.1 Å²
Index of Refraction:	1.635	Molar Refractivity:	37.803 cm³
Molar Volume:	105.546 cm³	Polarizability:	14.986 10^-24cm³
Surface Tension:	73.6880035400391 dyne/cm	Density:	1.29 g/cm³
Flash Point:	138.645 °C	Enthalpy of Vaporization:	54.61 kJ/mol
Boiling Point:	305.638 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 mmHg at 25°C

Click to predict properties on the Chemicalize site

Spectra

CIFs

Data Sources

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

USPTO Granted
USPTO Applications
European Granted
European Applications
WO/PCT
Japanese Abstracts

Pharmacological Links

DailyMed
PillBox

Feedback Form

Advertisements

Also from the RSC

Advertise Sponsor

Contact
Feedback
Disclaimer
Privacy