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3-[(1,3-Dioxo-2-isoindolinyl)methyl]benzonitrile

3-[(1,3-Dioxo-2-isoindolinyl)methyl]benzonitrile - CAS 62898-68-4

Catalog:	BB031870
Product Name:	3-[(1,3-Dioxo-2-isoindolinyl)methyl]benzonitrile
CAS:	62898-68-4
Synonyms:	3-[(1,3-dioxo-2-isoindolyl)methyl]benzonitrile; 3-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
Description:	3-[(1,3-Dioxo-2-isoindolinyl)methyl]benzonitrile (CAS# 62898-68-4) is a useful research chemical.
Molecular Weight:	262.26
Molecular Formula:	C16H10N2O2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=CC(=C3)C#N
InChI:	InChI=1S/C16H10N2O2/c17-9-11-4-3-5-12(8-11)10-18-15(19)13-6-1-2-7-14(13)16(18)20/h1-8H,10H2
InChI Key:	YKOCZNWBQFLQKY-UHFFFAOYSA-N
LogP:	2.29238

Publication Number	Title	Priority Date
EP-3539963-A1	Nitrogen-containing heterocyclic compound, preparation method, intermediate, pharmaceutical composition and use	20161111
US-2020062758-A1	Nitrogen-Containing Heterocyclic Compound, Preparation Method, Intermediate, Pharmaceutical Composition and use	20161111
WO-2018086593-A1	Nitrogen-containing heterocyclic compound, preparation method, intermediate, pharmaceutical composition and use	20161111
US-2006160840-A1	Tetrahydroisoquinolines as factor Xa inhibitors	20041119
US-7612089-B2	Tetrahydroisoquinolines as factor Xa inhibitors	20041119

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Complexity:	440
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	262.074227566
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	262.074227566
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1