4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile

C12H14N2O — CID 114485271

IUPAC4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(O)C1
InChIInChI=1S/C12H14N2O/c1-9-4-10(5-13)2-3-11(9)6-14-7-12(15)8-14/h2-4,12,15H,6-8H2,1H3
InChIKeyQEGKMUBLYPYQQY-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.04
Rot. Bonds2

About 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile

4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114485271) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114485271
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(O)C1
InChIInChI=1S/C12H14N2O/c1-9-4-10(5-13)2-3-11(9)6-14-7-12(15)8-14/h2-4,12,15H,6-8H2,1H3
InChIKeyQEGKMUBLYPYQQY-UHFFFAOYSA-N
XLogP1.04
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
CID 114485245
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile (CID 114485271) is 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CC(O)C1.
What is the InChIKey of 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is QEGKMUBLYPYQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-4-10(5-13)2-3-11(9)6-14-7-12(15)8-14/h2-4,12,15H,6-8H2,1H3.
What are the key properties of 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).