2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile

C14H15NO2 — CID 61276471

IUPAC2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C1CCOC1
InChIInChI=1S/C14H15NO2/c1-10-4-2-3-5-12(10)13(8-15)14(16)11-6-7-17-9-11/h2-5,11,13H,6-7,9H2,1H3
InChIKeyKQZIYZCMFVWMQA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.21
Rot. Bonds3

About 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile

2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile (PubChem CID 61276471) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile
PubChem CID61276471
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile
SMILESCc1ccccc1C(C#N)C(=O)C1CCOC1
InChIInChI=1S/C14H15NO2/c1-10-4-2-3-5-12(10)13(8-15)14(16)11-6-7-17-9-11/h2-5,11,13H,6-7,9H2,1H3
InChIKeyKQZIYZCMFVWMQA-UHFFFAOYSA-N
XLogP2.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile?
The IUPAC name of 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile (CID 61276471) is 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile?
The canonical SMILES for 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile is Cc1ccccc1C(C#N)C(=O)C1CCOC1.
What is the InChIKey of 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile?
The InChIKey is KQZIYZCMFVWMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-4-2-3-5-12(10)13(8-15)14(16)11-6-7-17-9-11/h2-5,11,13H,6-7,9H2,1H3.
What are the key properties of 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile?
2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-oxo-3-(oxolan-3-yl)propanenitrile is sourced from PubChem (CID 61276471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).