3-(3-methylazetidin-1-yl)benzonitrile

C11H12N2 — CID 79686637

IUPAC3-(3-methylazetidin-1-yl)benzonitrile
SMILESCC1CN(c2cccc(C#N)c2)C1
InChIInChI=1S/C11H12N2/c1-9-7-13(8-9)11-4-2-3-10(5-11)6-12/h2-5,9H,7-8H2,1H3
InChIKeyAMWAGFKYFJXFCX-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.01
Rot. Bonds1

About 3-(3-methylazetidin-1-yl)benzonitrile

3-(3-methylazetidin-1-yl)benzonitrile (PubChem CID 79686637) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(3-methylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-methylazetidin-1-yl)benzonitrile
PubChem CID79686637
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-(3-methylazetidin-1-yl)benzonitrile
SMILESCC1CN(c2cccc(C#N)c2)C1
InChIInChI=1S/C11H12N2/c1-9-7-13(8-9)11-4-2-3-10(5-11)6-12/h2-5,9H,7-8H2,1H3
InChIKeyAMWAGFKYFJXFCX-UHFFFAOYSA-N
XLogP2.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylazetidin-1-yl)benzonitrile?
The IUPAC name of 3-(3-methylazetidin-1-yl)benzonitrile (CID 79686637) is 3-(3-methylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(3-methylazetidin-1-yl)benzonitrile?
The canonical SMILES for 3-(3-methylazetidin-1-yl)benzonitrile is CC1CN(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-methylazetidin-1-yl)benzonitrile?
The InChIKey is AMWAGFKYFJXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-7-13(8-9)11-4-2-3-10(5-11)6-12/h2-5,9H,7-8H2,1H3.
What are the key properties of 3-(3-methylazetidin-1-yl)benzonitrile?
3-(3-methylazetidin-1-yl)benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 79686637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).