2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile

C17H14N2O — CID 83083977

IUPAC2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O/c18-11-9-13-5-7-15(8-6-13)19-12-10-14-3-1-2-4-16(14)17(19)20/h1-8H,9-10,12H2
InChIKeyJSHHCVMCYOOAHW-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.96
Rot. Bonds2

About 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile

2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile (PubChem CID 83083977) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
PubChem CID83083977
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O/c18-11-9-13-5-7-15(8-6-13)19-12-10-14-3-1-2-4-16(14)17(19)20/h1-8H,9-10,12H2
InChIKeyJSHHCVMCYOOAHW-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile (CID 83083977) is 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile is N#CCc1ccc(N2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile?
The InChIKey is JSHHCVMCYOOAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-11-9-13-5-7-15(8-6-13)19-12-10-14-3-1-2-4-16(14)17(19)20/h1-8H,9-10,12H2.
What are the key properties of 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile?
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 83083977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).