N-(2-Cyanoethyl)phthalimide - CAS 3589-45-5

Catalog:	BB022795
Product Name:	N-(2-Cyanoethyl)phthalimide
CAS:	3589-45-5
Synonyms:	3-(1,3-dioxo-2-isoindolyl)propanenitrile; 3-(1,3-dioxoisoindol-2-yl)propanenitrile

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Computed Properties

IUPAC Name:	3-(1,3-dioxoisoindol-2-yl)propanenitrile
Description:	N-(2-Cyanoethyl)phthalimide (CAS# 3589-45-5) is a useful research chemical.
Molecular Weight:	200.19
Molecular Formula:	C11H8N2O2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)N(C2=O)CCC#N
InChI:	InChI=1S/C11H8N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2
InChI Key:	LOOWMCWVRNEZLZ-UHFFFAOYSA-N
Boiling Point:	390.4 °C at 760 mmHg
Density:	1.334 g/cm³
MDL:	MFCD00090743
LogP:	1.13418

Publication Number	Title	Priority Date
WO-2021014365-A1	Macrocyclic compounds as sting agonists and methods and uses thereof	20190722
CN-103781768-A	PDE10 modulators	20110906
EP-2574607-A1	PDE10 modulators	20110906
EP-2753604-A1	Pde10 modulators	20110906
EP-2753604-B1	Pde10 modulators	20110906

PMID	Publication Date	Title	Journal
21200746	20071206	3-(1,3-Dioxoisoindolin-2-yl)propane-nitrile	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	318
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.058577502
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2