2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one

C17H16N2O — CID 118021552

IUPAC2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
SMILESCNc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C17H16N2O/c1-18-13-7-5-6-12(10-13)16-11-19(2)17(20)15-9-4-3-8-14(15)16/h3-11,18H,1-2H3
InChIKeyZGGORNALZFGQSS-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.25
Rot. Bonds2

About 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one

2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one (PubChem CID 118021552) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
PubChem CID118021552
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
SMILESCNc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C17H16N2O/c1-18-13-7-5-6-12(10-13)16-11-19(2)17(20)15-9-4-3-8-14(15)16/h3-11,18H,1-2H3
InChIKeyZGGORNALZFGQSS-UHFFFAOYSA-N
XLogP3.25
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one (CID 118021552) is 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one is CNc1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one?
The InChIKey is ZGGORNALZFGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-18-13-7-5-6-12(10-13)16-11-19(2)17(20)15-9-4-3-8-14(15)16/h3-11,18H,1-2H3.
What are the key properties of 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one?
2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one has a molecular weight of 264.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one is sourced from PubChem (CID 118021552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).