4-(2-methylazetidin-1-yl)benzonitrile

C11H12N2 — CID 78971394

IUPAC4-(2-methylazetidin-1-yl)benzonitrile
SMILESCC1CCN1c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2/c1-9-6-7-13(9)11-4-2-10(8-12)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyZMHGUGDIFRWYIX-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.16
Rot. Bonds1

About 4-(2-methylazetidin-1-yl)benzonitrile

4-(2-methylazetidin-1-yl)benzonitrile (PubChem CID 78971394) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(2-methylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methylazetidin-1-yl)benzonitrile
PubChem CID78971394
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(2-methylazetidin-1-yl)benzonitrile
SMILESCC1CCN1c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2/c1-9-6-7-13(9)11-4-2-10(8-12)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyZMHGUGDIFRWYIX-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
CID 115644097
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-(2-methylazetidin-1-yl)benzaldehyde
CID 106913616
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339
4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
CID 83704659
2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
CID 79686326
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
5-(4-amino-2-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 115490468

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylazetidin-1-yl)benzonitrile?
The IUPAC name of 4-(2-methylazetidin-1-yl)benzonitrile (CID 78971394) is 4-(2-methylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2-methylazetidin-1-yl)benzonitrile?
The canonical SMILES for 4-(2-methylazetidin-1-yl)benzonitrile is CC1CCN1c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methylazetidin-1-yl)benzonitrile?
The InChIKey is ZMHGUGDIFRWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-6-7-13(9)11-4-2-10(8-12)3-5-11/h2-5,9H,6-7H2,1H3.
What are the key properties of 4-(2-methylazetidin-1-yl)benzonitrile?
4-(2-methylazetidin-1-yl)benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 78971394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).