2-Methylpentanedinitrile

CAT: 0127-OR80677-02Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR80677-02Size:100 g

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CAS Number

4553-62-2

Purity

98%

Smiles

N#CC(C)CCC#N

Chemical Information

2-Methylpentanedinitrile

2-methyl-Pentanedinitrile is a nitrile.

CAS Number	4553-62-2
PubChem CID	20686
IUPAC Name	2-methylpentanedinitrile
Molecular Formula	C6H8N2
Molecular Weight	108.14
XLogP	0.5
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	142

SMILES

CC(CCC#N)C#N

InChI

InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

InChIKey

FPPLREPCQJZDAQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4553-62-2

CID: 20686

Formula: C6H8N2

MW: 108.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	108.14
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	108.068748264
Monoisotopic Mass	108.068748264
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	142
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR93459	2-Hydroxy-4-methylpentanenitrile
OR470557	2-Amino-4-methylpentanenitrile
OR83208-01	2-Amino-4-methylpentanenitrile hydrochloride
OR1029687-01	2,2'- (Diazene-1,2-Diyl) Bis (5-Hydroxy-2-Methylpentanenitrile)
OR1003408-01	4-Methylpentanenitrile
OR22165	4-Chloro-4-methylpentanenitrile
PC1003049-01	2,2,2-Trifluoroethyl 2,2,2-trichloroacetate
PC32719-01	2,2,2,2'-Tetrafluoroacetophenone
OR1009873-01	2,2,2,2-Ethylenedinitrilotetraethanol
PC450293-01	2,2-Difluoroethyl 2,2,2-trifluoroethyl carbonate

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