4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile

C9H14N2O — CID 131042021

IUPAC4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCC1
InChIInChI=1S/C9H14N2O/c1-9(2,7-10)6-8(12)11-4-3-5-11/h3-6H2,1-2H3
InChIKeyWUWMZWURCUVMFR-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.16
Rot. Bonds2

About 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile

4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile (PubChem CID 131042021) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
PubChem CID131042021
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCC1
InChIInChI=1S/C9H14N2O/c1-9(2,7-10)6-8(12)11-4-3-5-11/h3-6H2,1-2H3
InChIKeyWUWMZWURCUVMFR-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 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[(1S)-2,2-difluorocyclopropanecarbonyl]-3-methylazetidin-3-yl]acetonitrile
CID 166995597
3-(2,2-Dimethyl-4-oxoazetidin-1-yl)propanenitrile
CID 134957669
2-cyano-N,2-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114291179
2-cyano-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114291331
2-cyano-N,2-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 114291615
2-cyano-N-(2,2-difluoroethyl)-N,2-dimethylbutanamide
CID 116314955
3-Methyl-1-(4,4,4-trifluorobutanoyl)azetidine-3-carbonitrile
CID 126774417
1-(3,3-Difluorobutanoyl)-3-methylazetidine-3-carbonitrile
CID 167906605
1-(3-Propan-2-ylazetidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 58054328
3-(3-Tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
1-(Azetidin-1-yl)-3,3-dimethylbutan-1-one
CID 58756723
N-(2-cyanoethyl)-N-ethyl-3,3-dimethylbutanamide
CID 61576618

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile (CID 131042021) is 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile is CC(C)(C#N)CC(=O)N1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile?
The InChIKey is WUWMZWURCUVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,7-10)6-8(12)11-4-3-5-11/h3-6H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile?
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile 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 4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 131042021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).