2-benzyl-5-chloro-3-methylisoquinolin-1-one

C17H14ClNO — CID 170901947

IUPAC2-benzyl-5-chloro-3-methylisoquinolin-1-one
SMILESCc1cc2c(Cl)cccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14ClNO/c1-12-10-15-14(8-5-9-16(15)18)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyYVPHRGMKTVTSLB-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.01
Rot. Bonds2

About 2-benzyl-5-chloro-3-methylisoquinolin-1-one

2-benzyl-5-chloro-3-methylisoquinolin-1-one (PubChem CID 170901947) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-benzyl-5-chloro-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-5-chloro-3-methylisoquinolin-1-one
PubChem CID170901947
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name2-benzyl-5-chloro-3-methylisoquinolin-1-one
SMILESCc1cc2c(Cl)cccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14ClNO/c1-12-10-15-14(8-5-9-16(15)18)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyYVPHRGMKTVTSLB-UHFFFAOYSA-N
XLogP4.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-3-methylisoquinolin-1-one?
The IUPAC name of 2-benzyl-5-chloro-3-methylisoquinolin-1-one (CID 170901947) is 2-benzyl-5-chloro-3-methylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-5-chloro-3-methylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-5-chloro-3-methylisoquinolin-1-one is Cc1cc2c(Cl)cccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-chloro-3-methylisoquinolin-1-one?
The InChIKey is YVPHRGMKTVTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-12-10-15-14(8-5-9-16(15)18)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-5-chloro-3-methylisoquinolin-1-one?
2-benzyl-5-chloro-3-methylisoquinolin-1-one has a molecular weight of 283.76 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-3-methylisoquinolin-1-one is sourced from PubChem (CID 170901947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).