CAS 866083-42-3

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 Formula	C₆H₈N₂
Molecular Weight	108.14 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	108.068748264 g/mol
Monoisotopic Mass	108.068748264 g/mol
Topological Polar Surface Area	35.8 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	155
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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