Molecule

ID:110877

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N
Molecular Mass
167.20656
Exact Mass
167.07349929
Charge
0
InChI
InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKey
OQRMWUNUKVUHQO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc2c1cccc2
Isomeric Smiles
N#CCc1cccc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.850716
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6584196
LogD (pH = 7.4)
2.6584196
Log P
2.6584198
Molar Refractivity
52.7951
Polarizability
21.483675
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Names and Identifiers
Synonyms
1-Naphthylacetonitrile1-萘基乙睛1-Naphthaleneacetonitrile1-NAPHTHALENEACETONITRILE1-萘乙腈1-萘基乙腈1-naphthylacetonitrile2-(Naphthalen-1-yl)acetonitrile2-Naphthaleneacetonitrile
IUPAC Traditional name
1-naphthaleneacetonitrile
IUPAC name
2-(naphthalen-1-yl)acetonitrile
Registration numbers
PubChem CID
8596
MDL Number
MFCD00004041
EC Number
205-078-1
Beilstein Number
1101012
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
MP Biomedicals Rare Chemical collection
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
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