4-(azetidin-2-yl)-2-methylbenzonitrile

C11H12N2 — CID 55282910

IUPAC4-(azetidin-2-yl)-2-methylbenzonitrile
SMILESCc1cc(C2CCN2)ccc1C#N
InChIInChI=1S/C11H12N2/c1-8-6-9(11-4-5-13-11)2-3-10(8)7-12/h2-3,6,11,13H,4-5H2,1H3
InChIKeyYWBLQLHRLRQLMP-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.90
Rot. Bonds1

About 4-(azetidin-2-yl)-2-methylbenzonitrile

4-(azetidin-2-yl)-2-methylbenzonitrile (PubChem CID 55282910) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(azetidin-2-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(azetidin-2-yl)-2-methylbenzonitrile
PubChem CID55282910
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(azetidin-2-yl)-2-methylbenzonitrile
SMILESCc1cc(C2CCN2)ccc1C#N
InChIInChI=1S/C11H12N2/c1-8-6-9(11-4-5-13-11)2-3-10(8)7-12/h2-3,6,11,13H,4-5H2,1H3
InChIKeyYWBLQLHRLRQLMP-UHFFFAOYSA-N
XLogP1.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-2-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(azetidin-2-yl)-2-methylbenzonitrile (CID 55282910) is 4-(azetidin-2-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(azetidin-2-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(azetidin-2-yl)-2-methylbenzonitrile is Cc1cc(C2CCN2)ccc1C#N.
What is the InChIKey of 4-(azetidin-2-yl)-2-methylbenzonitrile?
The InChIKey is YWBLQLHRLRQLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-8-6-9(11-4-5-13-11)2-3-10(8)7-12/h2-3,6,11,13H,4-5H2,1H3.
What are the key properties of 4-(azetidin-2-yl)-2-methylbenzonitrile?
4-(azetidin-2-yl)-2-methylbenzonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-2-yl)-2-methylbenzonitrile is sourced from PubChem (CID 55282910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).