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2- (2-Methylcyclohexylidene) propanedinitrile

CAT: 0127-OR77834-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR77834-01Size:100 mg
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CAS Number
13017-64-6
MDL Number
MFCD00182565
Purity
95%
Smiles
N#C/C(C#N)=C1C(C)CCCC/1

Chemical Information

2-(2-Methylcyclohexylidene)malononitrile
CAS Number13017-64-6
PubChem CID268660
IUPAC Name2-(2-methylcyclohexylidene)propanedinitrile
Molecular FormulaC10H12N2
Molecular Weight160.22
XLogP2.2
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity276
SMILES
CC1CCCCC1=C(C#N)C#N
InChI
InChI=1S/C10H12N2/c1-8-4-2-3-5-10(8)9(6-11)7-12/h8H,2-5H2,1H3
InChIKey
JESJIAALSNRYGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Methylcyclohexylidene)malononitrile
CAS: 13017-64-6
CID: 268660
Formula: C10H12N2
MW: 160.22
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.22
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass160.100048391
Monoisotopic Mass160.100048391
Topological Polar Surface Area47.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity276
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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