3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile

C9H14N2O — CID 130677992

IUPAC3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
SMILESCCC1(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C9H14N2O/c1-3-9(2)6-11(7-9)8(12)4-5-10/h3-4,6-7H2,1-2H3
InChIKeyDNWIOJGADZZFNX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.16
Rot. Bonds2

About 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile

3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile (PubChem CID 130677992) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
PubChem CID130677992
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
SMILESCCC1(C)CN(C(=O)CC#N)C1
InChIInChI=1S/C9H14N2O/c1-3-9(2)6-11(7-9)8(12)4-5-10/h3-4,6-7H2,1-2H3
InChIKeyDNWIOJGADZZFNX-UHFFFAOYSA-N
XLogP1.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile 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 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile (CID 130677992) is 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile is CCC1(C)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile?
The InChIKey is DNWIOJGADZZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-9(2)6-11(7-9)8(12)4-5-10/h3-4,6-7H2,1-2H3.
What are the key properties of 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile?
3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile has a molecular weight of 166.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130677992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).