5,6-difluoro-2H-isoquinolin-3-one

C9H5F2NO — CID 103351528

IUPAC5,6-difluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(F)c(F)ccc2c[nH]1
InChIInChI=1S/C9H5F2NO/c10-7-2-1-5-4-12-8(13)3-6(5)9(7)11/h1-4H,(H,12,13)
InChIKeyIYXLMFGMKCVZBE-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.81
Rot. Bonds

About 5,6-difluoro-2H-isoquinolin-3-one

5,6-difluoro-2H-isoquinolin-3-one (PubChem CID 103351528) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 5,6-difluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5,6-difluoro-2H-isoquinolin-3-one
PubChem CID103351528
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name5,6-difluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(F)c(F)ccc2c[nH]1
InChIInChI=1S/C9H5F2NO/c10-7-2-1-5-4-12-8(13)3-6(5)9(7)11/h1-4H,(H,12,13)
InChIKeyIYXLMFGMKCVZBE-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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Related Compounds

2-Hydroxy-5-(trifluoromethyl)pyridine
CID 147443
2-Hydroxy-4-(trifluoromethyl)pyridine
CID 2775130
3-Hydroxyisoquinoline
CID 2736554
2,3,5,6,7,8-Hexahydroisoquinolin-3-one
CID 14494728
8-Bromo-3-hydroxyisoquinoline
CID 45790178
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
7-Bromo-3-hydroxyisoquinoline
CID 22268240
6-Bromo-3-hydroxyisoquinoline
CID 46739149
5-Bromo-3-hydroxyisoquinoline
CID 57368525
5-(Difluoromethyl)pyridin-2-ol
CID 83854588
3-ethenyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 102291873
[3,3'-Bipyridine]-6,6'(1H,1'H)-dione
CID 18373983

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2H-isoquinolin-3-one?
The IUPAC name of 5,6-difluoro-2H-isoquinolin-3-one (CID 103351528) is 5,6-difluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 5,6-difluoro-2H-isoquinolin-3-one?
The canonical SMILES for 5,6-difluoro-2H-isoquinolin-3-one is O=c1cc2c(F)c(F)ccc2c[nH]1.
What is the InChIKey of 5,6-difluoro-2H-isoquinolin-3-one?
The InChIKey is IYXLMFGMKCVZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c10-7-2-1-5-4-12-8(13)3-6(5)9(7)11/h1-4H,(H,12,13).
What are the key properties of 5,6-difluoro-2H-isoquinolin-3-one?
5,6-difluoro-2H-isoquinolin-3-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 5,6-difluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 103351528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).