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2D Structure
Also known as: 866083-42-3, Schembl4888142
Molecular Formula
C6H8N2
Molecular Weight
108.14  g/mol
InChI Key
ZQSMZFIOPBRRKZ-SRQIZXRXSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
2.1.2 InChI
InChI=1S/C6H8N2/c7-3-5-1-4-2-6(4)8-5/h4-6,8H,1-2H2/t4-,5+,6+/m1/s1
2.1.3 InChI Key
ZQSMZFIOPBRRKZ-SRQIZXRXSA-N
2.1.4 Canonical SMILES
C1C2CC2NC1C#N
2.1.5 Isomeric SMILES
C1[C@@H]2C[C@@H]2N[C@@H]1C#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 866083-42-3

2. Schembl4888142

2.3 Create Date
2012-01-24
3 Chemical and Physical Properties
Molecular Weight 108.14 g/mol
Molecular Formula C6H8N2
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass108.068748264 g/mol
Monoisotopic Mass108.068748264 g/mol
Topological Polar Surface Area35.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1