3-(2-Oxopropyl)benzonitrile - CAS 73013-50-0

Catalog:	BB034739
Product Name:	3-(2-Oxopropyl)benzonitrile
CAS:	73013-50-0
Synonyms:	3-(2-oxopropyl)benzonitrile; 3-(2-oxopropyl)benzonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	3-(2-oxopropyl)benzonitrile
Description:	3-(2-Oxopropyl)benzonitrile (CAS# 73013-50-0) is a useful research chemical.
Molecular Weight:	159.18
Molecular Formula:	C10H9NO
Canonical SMILES:	CC(=O)CC1=CC=CC(=C1)C#N
InChI:	InChI=1S/C10H9NO/c1-8(12)5-9-3-2-4-10(6-9)7-11/h2-4,6H,5H2,1H3
InChI Key:	XECXKMQLEFHQHM-UHFFFAOYSA-N
LogP:	1.68978

Publication Number	Title	Priority Date
WO-2019111225-A1	Compounds and methods for the treatment of nonâ€'alcoholic steatohepatitis	20171208
US-2016340331-A1	Novel compound or pharmaceutically acceptable salt thereof, and pharmaceutical composition containing same as active ingredient	20120704
US-9745280-B2	Compound or pharmaceutically acceptable salt thereof, and pharmaceutical composition containing same as active ingredient	20120704
EP-2189449-A1	Aminopyrazole amide derivative	20070806
US-2011071289-A1	Aminopyrazole amide derivative	20070806

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Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.068413911
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3