7,8-difluoro-2H-isoquinolin-1-one

C9H5F2NO — CID 101190154

IUPAC7,8-difluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(F)c(F)c12
InChIInChI=1S/C9H5F2NO/c10-6-2-1-5-3-4-12-9(13)7(5)8(6)11/h1-4H,(H,12,13)
InChIKeyYMNHAJFCPWYVSG-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.81
Rot. Bonds

About 7,8-difluoro-2H-isoquinolin-1-one

7,8-difluoro-2H-isoquinolin-1-one (PubChem CID 101190154) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 7,8-difluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7,8-difluoro-2H-isoquinolin-1-one
PubChem CID101190154
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name7,8-difluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(F)c(F)c12
InChIInChI=1S/C9H5F2NO/c10-6-2-1-5-3-4-12-9(13)7(5)8(6)11/h1-4H,(H,12,13)
InChIKeyYMNHAJFCPWYVSG-UHFFFAOYSA-N
XLogP1.81
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2H-isoquinolin-1-one?
The IUPAC name of 7,8-difluoro-2H-isoquinolin-1-one (CID 101190154) is 7,8-difluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 7,8-difluoro-2H-isoquinolin-1-one?
The canonical SMILES for 7,8-difluoro-2H-isoquinolin-1-one is O=c1[nH]ccc2ccc(F)c(F)c12.
What is the InChIKey of 7,8-difluoro-2H-isoquinolin-1-one?
The InChIKey is YMNHAJFCPWYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c10-6-2-1-5-3-4-12-9(13)7(5)8(6)11/h1-4H,(H,12,13).
What are the key properties of 7,8-difluoro-2H-isoquinolin-1-one?
7,8-difluoro-2H-isoquinolin-1-one has a molecular weight of 181.14 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 101190154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).