4-(azetidin-1-yl)-2-methylbenzonitrile

C11H12N2 — CID 126980528

IUPAC4-(azetidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCC2)ccc1C#N
InChIInChI=1S/C11H12N2/c1-9-7-11(13-5-2-6-13)4-3-10(9)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyMLAWKHOYQMVSIA-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.08
Rot. Bonds1

About 4-(azetidin-1-yl)-2-methylbenzonitrile

4-(azetidin-1-yl)-2-methylbenzonitrile (PubChem CID 126980528) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(azetidin-1-yl)-2-methylbenzonitrile
PubChem CID126980528
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(azetidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CCC2)ccc1C#N
InChIInChI=1S/C11H12N2/c1-9-7-11(13-5-2-6-13)4-3-10(9)8-12/h3-4,7H,2,5-6H2,1H3
InChIKeyMLAWKHOYQMVSIA-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
CID 81273412
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzonitrile
CID 81282003
1-(4-ethynyl-3-methylphenyl)piperidine
CID 169489218
2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334426
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
CID 81281681

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(azetidin-1-yl)-2-methylbenzonitrile (CID 126980528) is 4-(azetidin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(azetidin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(azetidin-1-yl)-2-methylbenzonitrile is Cc1cc(N2CCC2)ccc1C#N.
What is the InChIKey of 4-(azetidin-1-yl)-2-methylbenzonitrile?
The InChIKey is MLAWKHOYQMVSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-7-11(13-5-2-6-13)4-3-10(9)8-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(azetidin-1-yl)-2-methylbenzonitrile?
4-(azetidin-1-yl)-2-methylbenzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 126980528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).