2-(1-oxoisoquinolin-2-yl)propanenitrile

C12H10N2O — CID 13210714

IUPAC2-(1-oxoisoquinolin-2-yl)propanenitrile
SMILESCC(C#N)n1ccc2ccccc2c1=O
InChIInChI=1S/C12H10N2O/c1-9(8-13)14-7-6-10-4-2-3-5-11(10)12(14)15/h2-7,9H,1H3
InChIKeyUWSMBYUATCSGIG-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.09
Rot. Bonds1

About 2-(1-oxoisoquinolin-2-yl)propanenitrile

2-(1-oxoisoquinolin-2-yl)propanenitrile (PubChem CID 13210714) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1-oxoisoquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(1-oxoisoquinolin-2-yl)propanenitrile
PubChem CID13210714
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(1-oxoisoquinolin-2-yl)propanenitrile
SMILESCC(C#N)n1ccc2ccccc2c1=O
InChIInChI=1S/C12H10N2O/c1-9(8-13)14-7-6-10-4-2-3-5-11(10)12(14)15/h2-7,9H,1H3
InChIKeyUWSMBYUATCSGIG-UHFFFAOYSA-N
XLogP2.09
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxoisoquinolin-2-yl)propanenitrile?
The IUPAC name of 2-(1-oxoisoquinolin-2-yl)propanenitrile (CID 13210714) is 2-(1-oxoisoquinolin-2-yl)propanenitrile.
What is the SMILES notation for 2-(1-oxoisoquinolin-2-yl)propanenitrile?
The canonical SMILES for 2-(1-oxoisoquinolin-2-yl)propanenitrile is CC(C#N)n1ccc2ccccc2c1=O.
What is the InChIKey of 2-(1-oxoisoquinolin-2-yl)propanenitrile?
The InChIKey is UWSMBYUATCSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9(8-13)14-7-6-10-4-2-3-5-11(10)12(14)15/h2-7,9H,1H3.
What are the key properties of 2-(1-oxoisoquinolin-2-yl)propanenitrile?
2-(1-oxoisoquinolin-2-yl)propanenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxoisoquinolin-2-yl)propanenitrile is sourced from PubChem (CID 13210714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).