4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile

C12H12N2 — CID 142422555

IUPAC4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@H]3C2)cc1
InChIInChI=1S/C12H12N2/c13-6-9-1-3-12(4-2-9)14-7-10-5-11(10)8-14/h1-4,10-11H,5,7-8H2/t10-,11+
InChIKeyRVITYONVUUMZPD-PHIMTYICSA-N
MW184.24 g/mol
LogP2.01
Rot. Bonds1

About 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile

4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile (PubChem CID 142422555) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
PubChem CID142422555
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@H]3C2)cc1
InChIInChI=1S/C12H12N2/c13-6-9-1-3-12(4-2-9)14-7-10-5-11(10)8-14/h1-4,10-11H,5,7-8H2/t10-,11+
InChIKeyRVITYONVUUMZPD-PHIMTYICSA-N
XLogP2.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The IUPAC name of 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile (CID 142422555) is 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The canonical SMILES for 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile is N#Cc1ccc(N2C[C@H]3C[C@H]3C2)cc1.
What is the InChIKey of 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
The InChIKey is RVITYONVUUMZPD-PHIMTYICSA-N. The full InChI is InChI=1S/C12H12N2/c13-6-9-1-3-12(4-2-9)14-7-10-5-11(10)8-14/h1-4,10-11H,5,7-8H2/t10-,11+.
What are the key properties of 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile?
4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile is sourced from PubChem (CID 142422555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).