2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile

C11H18N2 — CID 130719228

IUPAC2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile
SMILESCCC(C#N)N1C[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18N2/c1-2-10(7-12)13-8-9-5-3-4-6-11(9)13/h9-11H,2-6,8H2,1H3/t9-,10?,11-/m1/s1
InChIKeyVJXLGZYVFXFNHH-GLYLRITDSA-N
MW178.28 g/mol
LogP2.16
Rot. Bonds2

About 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile

2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile (PubChem CID 130719228) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile.

Molecular Properties

Compound Name2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile
PubChem CID130719228
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile
SMILESCCC(C#N)N1C[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18N2/c1-2-10(7-12)13-8-9-5-3-4-6-11(9)13/h9-11H,2-6,8H2,1H3/t9-,10?,11-/m1/s1
InChIKeyVJXLGZYVFXFNHH-GLYLRITDSA-N
XLogP2.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile?
The IUPAC name of 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile (CID 130719228) is 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile.
What is the SMILES notation for 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile?
The canonical SMILES for 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile is CCC(C#N)N1C[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile?
The InChIKey is VJXLGZYVFXFNHH-GLYLRITDSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-10(7-12)13-8-9-5-3-4-6-11(9)13/h9-11H,2-6,8H2,1H3/t9-,10?,11-/m1/s1.
What are the key properties of 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile?
2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile has a molecular weight of 178.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-7-azabicyclo[4.2.0]octan-7-yl]butanenitrile is sourced from PubChem (CID 130719228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).