3-[azetidin-3-yl(hydroxy)methyl]benzonitrile

C11H12N2O — CID 130510427

IUPAC3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)C2CNC2)c1
InChIInChI=1S/C11H12N2O/c12-5-8-2-1-3-9(4-8)11(14)10-6-13-7-10/h1-4,10-11,13-14H,6-7H2
InChIKeyDKOQAWRBIOXLMK-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.81
Rot. Bonds2

About 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile

3-[azetidin-3-yl(hydroxy)methyl]benzonitrile (PubChem CID 130510427) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
PubChem CID130510427
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)C2CNC2)c1
InChIInChI=1S/C11H12N2O/c12-5-8-2-1-3-9(4-8)11(14)10-6-13-7-10/h1-4,10-11,13-14H,6-7H2
InChIKeyDKOQAWRBIOXLMK-UHFFFAOYSA-N
XLogP0.81
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dimethylcyclohexyl)-hydroxymethyl]benzonitrile
CID 113318860
3-[hydroxy(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzonitrile
CID 115481178
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-(4-hydroxypyrrolidin-3-yl)oxybenzonitrile
CID 63705014
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
CID 67078615
(2R)-2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
CID 124564889
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
(S)-azetidin-3-yl-(3,4-dichlorophenyl)methanol;hydrochloride
CID 71515954
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129

Frequently Asked Questions

What is the IUPAC name of 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile?
The IUPAC name of 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile (CID 130510427) is 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile.
What is the SMILES notation for 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile?
The canonical SMILES for 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile is N#Cc1cccc(C(O)C2CNC2)c1.
What is the InChIKey of 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile?
The InChIKey is DKOQAWRBIOXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c12-5-8-2-1-3-9(4-8)11(14)10-6-13-7-10/h1-4,10-11,13-14H,6-7H2.
What are the key properties of 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile?
3-[azetidin-3-yl(hydroxy)methyl]benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azetidin-3-yl(hydroxy)methyl]benzonitrile is sourced from PubChem (CID 130510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).