8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one

C12H11ClFNO — CID 178101253

IUPAC8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one
SMILESCC(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C12H11ClFNO/c1-6(2)12-10-7(5-9(16)15-12)3-4-8(14)11(10)13/h3-6H,1-2H3,(H,15,16)
InChIKeyRXKZLBRYOIEEGL-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.44
Rot. Bonds1

About 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one

8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one (PubChem CID 178101253) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one
PubChem CID178101253
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one
SMILESCC(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C12H11ClFNO/c1-6(2)12-10-7(5-9(16)15-12)3-4-8(14)11(10)13/h3-6H,1-2H3,(H,15,16)
InChIKeyRXKZLBRYOIEEGL-UHFFFAOYSA-N
XLogP3.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one?
The IUPAC name of 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one (CID 178101253) is 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one.
What is the SMILES notation for 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one?
The canonical SMILES for 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one is CC(C)c1[nH]c(=O)cc2ccc(F)c(Cl)c12.
What is the InChIKey of 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one?
The InChIKey is RXKZLBRYOIEEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-6(2)12-10-7(5-9(16)15-12)3-4-8(14)11(10)13/h3-6H,1-2H3,(H,15,16).
What are the key properties of 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one?
8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one has a molecular weight of 239.68 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-1-propan-2-yl-2H-isoquinolin-3-one is sourced from PubChem (CID 178101253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).