8-chloro-7-fluoro-2H-isoquinolin-3-one

C9H5ClFNO — CID 67520981

IUPAC8-chloro-7-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(F)c(Cl)c2c[nH]1
InChIInChI=1S/C9H5ClFNO/c10-9-6-4-12-8(13)3-5(6)1-2-7(9)11/h1-4H,(H,12,13)
InChIKeyOOQUXHDMPMDWHL-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.32
Rot. Bonds

About 8-chloro-7-fluoro-2H-isoquinolin-3-one

8-chloro-7-fluoro-2H-isoquinolin-3-one (PubChem CID 67520981) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 8-chloro-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-2H-isoquinolin-3-one
PubChem CID67520981
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name8-chloro-7-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(F)c(Cl)c2c[nH]1
InChIInChI=1S/C9H5ClFNO/c10-9-6-4-12-8(13)3-5(6)1-2-7(9)11/h1-4H,(H,12,13)
InChIKeyOOQUXHDMPMDWHL-UHFFFAOYSA-N
XLogP2.32
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.32
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-2H-isoquinolin-3-one?
The IUPAC name of 8-chloro-7-fluoro-2H-isoquinolin-3-one (CID 67520981) is 8-chloro-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 8-chloro-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 8-chloro-7-fluoro-2H-isoquinolin-3-one is O=c1cc2ccc(F)c(Cl)c2c[nH]1.
What is the InChIKey of 8-chloro-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is OOQUXHDMPMDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-9-6-4-12-8(13)3-5(6)1-2-7(9)11/h1-4H,(H,12,13).
What are the key properties of 8-chloro-7-fluoro-2H-isoquinolin-3-one?
8-chloro-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 197.60 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 67520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).