5-chloro-1-fluoro-2H-isoquinolin-3-one

C9H5ClFNO — CID 89182416

IUPAC5-chloro-1-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)cccc2c(F)[nH]1
InChIInChI=1S/C9H5ClFNO/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-4H,(H,12,13)
InChIKeyRLPXXWSRPUZRJN-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.32
Rot. Bonds

About 5-chloro-1-fluoro-2H-isoquinolin-3-one

5-chloro-1-fluoro-2H-isoquinolin-3-one (PubChem CID 89182416) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 5-chloro-1-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-chloro-1-fluoro-2H-isoquinolin-3-one
PubChem CID89182416
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name5-chloro-1-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)cccc2c(F)[nH]1
InChIInChI=1S/C9H5ClFNO/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-4H,(H,12,13)
InChIKeyRLPXXWSRPUZRJN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 5-chloro-1-fluoro-2H-isoquinolin-3-one (CID 89182416) is 5-chloro-1-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 5-chloro-1-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 5-chloro-1-fluoro-2H-isoquinolin-3-one is O=c1cc2c(Cl)cccc2c(F)[nH]1.
What is the InChIKey of 5-chloro-1-fluoro-2H-isoquinolin-3-one?
The InChIKey is RLPXXWSRPUZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-7-3-1-2-5-6(7)4-8(13)12-9(5)11/h1-4H,(H,12,13).
What are the key properties of 5-chloro-1-fluoro-2H-isoquinolin-3-one?
5-chloro-1-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 5-chloro-1-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 89182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).