3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile

C13H12N2O — CID 57179793

IUPAC3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile
SMILESN#CC=CC1NC(=O)C1Cc1ccccc1
InChIInChI=1S/C13H12N2O/c14-8-4-7-12-11(13(16)15-12)9-10-5-2-1-3-6-10/h1-7,11-12H,9H2,(H,15,16)
InChIKeyAGQFYJKPGHDTSG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.42
Rot. Bonds3

About 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile

3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile (PubChem CID 57179793) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile
PubChem CID57179793
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile
SMILESN#CC=CC1NC(=O)C1Cc1ccccc1
InChIInChI=1S/C13H12N2O/c14-8-4-7-12-11(13(16)15-12)9-10-5-2-1-3-6-10/h1-7,11-12H,9H2,(H,15,16)
InChIKeyAGQFYJKPGHDTSG-UHFFFAOYSA-N
XLogP1.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile 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-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile (CID 57179793) is 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile is N#CC=CC1NC(=O)C1Cc1ccccc1.
What is the InChIKey of 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile?
The InChIKey is AGQFYJKPGHDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-8-4-7-12-11(13(16)15-12)9-10-5-2-1-3-6-10/h1-7,11-12H,9H2,(H,15,16).
What are the key properties of 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile?
3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile has a molecular weight of 212.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-oxoazetidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 57179793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).