2-[(3-methyloxetan-3-yl)methoxy]benzonitrile

C12H13NO2 — CID 56805995

IUPAC2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
SMILESCC1(COc2ccccc2C#N)COC1
InChIInChI=1S/C12H13NO2/c1-12(7-14-8-12)9-15-11-5-3-2-4-10(11)6-13/h2-5H,7-9H2,1H3
InChIKeyVEMGKCZUMBMPBC-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.97
Rot. Bonds3

About 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile

2-[(3-methyloxetan-3-yl)methoxy]benzonitrile (PubChem CID 56805995) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
PubChem CID56805995
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
SMILESCC1(COc2ccccc2C#N)COC1
InChIInChI=1S/C12H13NO2/c1-12(7-14-8-12)9-15-11-5-3-2-4-10(11)6-13/h2-5H,7-9H2,1H3
InChIKeyVEMGKCZUMBMPBC-UHFFFAOYSA-N
XLogP1.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile (CID 56805995) is 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile is CC1(COc2ccccc2C#N)COC1.
What is the InChIKey of 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The InChIKey is VEMGKCZUMBMPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(7-14-8-12)9-15-11-5-3-2-4-10(11)6-13/h2-5H,7-9H2,1H3.
What are the key properties of 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
2-[(3-methyloxetan-3-yl)methoxy]benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyloxetan-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 56805995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).