5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile

C21H22N2O — CID 59423880

IUPAC5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
SMILESCC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3
InChIKeyDJSOVGMKQZHPLZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.75
Rot. Bonds5

About 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile

5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile (PubChem CID 59423880) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile.

Molecular Properties

Compound Name5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
PubChem CID59423880
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile
SMILESCC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3
InChIKeyDJSOVGMKQZHPLZ-UHFFFAOYSA-N
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The IUPAC name of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile (CID 59423880) is 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile.
What is the SMILES notation for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The canonical SMILES for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile is CC1CN(C(=O)CCC(C#N)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
The InChIKey is DJSOVGMKQZHPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-17-14-23(15-17)20(24)12-13-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-15H2,1H3.
What are the key properties of 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile?
5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile has a molecular weight of 318.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylazetidin-1-yl)-5-oxo-2,2-diphenylpentanenitrile is sourced from PubChem (CID 59423880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).