2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile

C11H18N2O2 — CID 79687199

IUPAC2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile
SMILESCOC1(OC)CN(C2CCCC2C#N)C1
InChIInChI=1S/C11H18N2O2/c1-14-11(15-2)7-13(8-11)10-5-3-4-9(10)6-12/h9-10H,3-5,7-8H2,1-2H3
InChIKeyXJOGPLAKYBZGPM-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.98
Rot. Bonds3

About 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile

2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile (PubChem CID 79687199) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile
PubChem CID79687199
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile
SMILESCOC1(OC)CN(C2CCCC2C#N)C1
InChIInChI=1S/C11H18N2O2/c1-14-11(15-2)7-13(8-11)10-5-3-4-9(10)6-12/h9-10H,3-5,7-8H2,1-2H3
InChIKeyXJOGPLAKYBZGPM-UHFFFAOYSA-N
XLogP0.98
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile (CID 79687199) is 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile is COC1(OC)CN(C2CCCC2C#N)C1.
What is the InChIKey of 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile?
The InChIKey is XJOGPLAKYBZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-14-11(15-2)7-13(8-11)10-5-3-4-9(10)6-12/h9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile?
2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxyazetidin-1-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79687199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).