6-chloro-7-fluoro-2H-isoquinolin-1-one

C9H5ClFNO — CID 166482599

IUPAC6-chloro-7-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(Cl)c(F)cc12
InChIInChI=1S/C9H5ClFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKeyCUHUHRJMODAWFK-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.32
Rot. Bonds

About 6-chloro-7-fluoro-2H-isoquinolin-1-one

6-chloro-7-fluoro-2H-isoquinolin-1-one (PubChem CID 166482599) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-2H-isoquinolin-1-one
PubChem CID166482599
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name6-chloro-7-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(Cl)c(F)cc12
InChIInChI=1S/C9H5ClFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKeyCUHUHRJMODAWFK-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 6-chloro-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-chloro-7-fluoro-2H-isoquinolin-1-one (CID 166482599) is 6-chloro-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-chloro-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-chloro-7-fluoro-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is CUHUHRJMODAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13).
What are the key properties of 6-chloro-7-fluoro-2H-isoquinolin-1-one?
6-chloro-7-fluoro-2H-isoquinolin-1-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 6-chloro-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166482599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).