4-[2-(oxolan-2-yl)acetyl]benzonitrile

C13H13NO2 — CID 72546430

IUPAC4-[2-(oxolan-2-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H13NO2/c14-9-10-3-5-11(6-4-10)13(15)8-12-2-1-7-16-12/h3-6,12H,1-2,7-8H2
InChIKeyHKONRZTVAZPERG-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.31
Rot. Bonds3

About 4-[2-(oxolan-2-yl)acetyl]benzonitrile

4-[2-(oxolan-2-yl)acetyl]benzonitrile (PubChem CID 72546430) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[2-(oxolan-2-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(oxolan-2-yl)acetyl]benzonitrile
PubChem CID72546430
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-[2-(oxolan-2-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H13NO2/c14-9-10-3-5-11(6-4-10)13(15)8-12-2-1-7-16-12/h3-6,12H,1-2,7-8H2
InChIKeyHKONRZTVAZPERG-UHFFFAOYSA-N
XLogP2.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-2-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(oxolan-2-yl)acetyl]benzonitrile (CID 72546430) is 4-[2-(oxolan-2-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(oxolan-2-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(oxolan-2-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CC2CCCO2)cc1.
What is the InChIKey of 4-[2-(oxolan-2-yl)acetyl]benzonitrile?
The InChIKey is HKONRZTVAZPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-9-10-3-5-11(6-4-10)13(15)8-12-2-1-7-16-12/h3-6,12H,1-2,7-8H2.
What are the key properties of 4-[2-(oxolan-2-yl)acetyl]benzonitrile?
4-[2-(oxolan-2-yl)acetyl]benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-2-yl)acetyl]benzonitrile is sourced from PubChem (CID 72546430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).