2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile

C9H16N2O — CID 121209924

IUPAC2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)N1CC(O)C1
InChIInChI=1S/C9H16N2O/c1-7(2)9(3,6-10)11-4-8(12)5-11/h7-8,12H,4-5H2,1-3H3
InChIKeyFQQBHSXVSUGRTB-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds2

About 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile

2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile (PubChem CID 121209924) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile
PubChem CID121209924
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)N1CC(O)C1
InChIInChI=1S/C9H16N2O/c1-7(2)9(3,6-10)11-4-8(12)5-11/h7-8,12H,4-5H2,1-3H3
InChIKeyFQQBHSXVSUGRTB-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile?
The IUPAC name of 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile (CID 121209924) is 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile?
The canonical SMILES for 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile is CC(C)C(C)(C#N)N1CC(O)C1.
What is the InChIKey of 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile?
The InChIKey is FQQBHSXVSUGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)9(3,6-10)11-4-8(12)5-11/h7-8,12H,4-5H2,1-3H3.
What are the key properties of 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile?
2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile is sourced from PubChem (CID 121209924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).