5-Nitro-2-(1-piperidinyl)benzonitrile - CAS 32188-75-3

Catalog:	BB021219
Product Name:	5-Nitro-2-(1-piperidinyl)benzonitrile
CAS:	32188-75-3
Synonyms:	5-nitro-2-(1-piperidinyl)benzonitrile; 5-nitro-2-piperidin-1-ylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	5-nitro-2-piperidin-1-ylbenzonitrile
Description:	5-Nitro-2-(1-piperidinyl)benzonitrile (CAS# 32188-75-3) is a useful research chemical compound.
Molecular Weight:	231.25
Molecular Formula:	C12H13N3O2
Canonical SMILES:	C1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI:	InChI=1S/C12H13N3O2/c13-9-10-8-11(15(16)17)4-5-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChI Key:	AFQKJSKHZCXGLQ-UHFFFAOYSA-N
Boiling Point:	414.9 °C at 760 mmHg
Density:	1.27 g/cm³
MDL:	MFCD05365582
LogP:	3.04498

Publication Number	Title	Priority Date
US-2006079696-A1	Substituted compounds derived from N-(benzyl)phenylacetamide, preparation and uses	20040927
WO-2006035157-A2	Substituted n-(benzyl)phenylacetamide derivative compounds, preparation method thereof and uses of same as ppar ligands in the treatment of lipid and/or glucidic disorders	20040927
EP-1310488-A1	Fused bicyclic amide compounds and medicinal use thereof	20000809
US-2003203909-A1	Fused bicyclic amide compounds and medicinal use thereof	20000809
US-7112594-B2	Fused bicyclic amide compounds and medicinal use thereof	20000809

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Complexity:	324
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.100776666
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	231.100776666
Rotatable Bond Count:	1
Topological Polar Surface Area:	72.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4