2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile

C11H12N2O — CID 172583805

IUPAC2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile
SMILESN#Cc1ccccc1[C@]1(CN)CCO1
InChIInChI=1S/C11H12N2O/c12-7-9-3-1-2-4-10(9)11(8-13)5-6-14-11/h1-4H,5-6,8,13H2/t11-/m1/s1
InChIKeyOAXFOWYJKZLMJB-LLVKDONJSA-N
MW188.23 g/mol
LogP1.13
Rot. Bonds2

About 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile

2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile (PubChem CID 172583805) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile
PubChem CID172583805
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile
SMILESN#Cc1ccccc1[C@]1(CN)CCO1
InChIInChI=1S/C11H12N2O/c12-7-9-3-1-2-4-10(9)11(8-13)5-6-14-11/h1-4H,5-6,8,13H2/t11-/m1/s1
InChIKeyOAXFOWYJKZLMJB-LLVKDONJSA-N
XLogP1.13
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile?
The IUPAC name of 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile (CID 172583805) is 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile is N#Cc1ccccc1[C@]1(CN)CCO1.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile?
The InChIKey is OAXFOWYJKZLMJB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12N2O/c12-7-9-3-1-2-4-10(9)11(8-13)5-6-14-11/h1-4H,5-6,8,13H2/t11-/m1/s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile?
2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile is sourced from PubChem (CID 172583805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).