2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile

C13H14N2O — CID 59216518

IUPAC2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C13H14N2O/c1-13(2,8-14)10-3-4-11-9(7-10)5-6-15-12(11)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPYDPZEUFGUOBGL-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.77
Rot. Bonds1

About 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile

2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile (PubChem CID 59216518) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
PubChem CID59216518
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C13H14N2O/c1-13(2,8-14)10-3-4-11-9(7-10)5-6-15-12(11)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPYDPZEUFGUOBGL-UHFFFAOYSA-N
XLogP1.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile (CID 59216518) is 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile is CC(C)(C#N)c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile?
The InChIKey is PYDPZEUFGUOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,8-14)10-3-4-11-9(7-10)5-6-15-12(11)16/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile?
2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile has a molecular weight of 214.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile is sourced from PubChem (CID 59216518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).