8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C9H7ClFNO — CID 66807377

IUPAC8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(F)c(Cl)c21
InChIInChI=1S/C9H7ClFNO/c10-8-6(11)2-1-5-3-4-12-9(13)7(5)8/h1-2H,3-4H2,(H,12,13)
InChIKeySXMXVGGMZMOUHB-UHFFFAOYSA-N
MW199.61 g/mol
LogP1.76
Rot. Bonds

About 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66807377) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66807377
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(F)c(Cl)c21
InChIInChI=1S/C9H7ClFNO/c10-8-6(11)2-1-5-3-4-12-9(13)7(5)8/h1-2H,3-4H2,(H,12,13)
InChIKeySXMXVGGMZMOUHB-UHFFFAOYSA-N
XLogP1.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 51.76
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-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 66807377) is 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(F)c(Cl)c21.
What is the InChIKey of 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SXMXVGGMZMOUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-8-6(11)2-1-5-3-4-12-9(13)7(5)8/h1-2H,3-4H2,(H,12,13).
What are the key properties of 8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 199.61 g/mol, XLogP of 1.76, 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-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66807377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).