6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

C9H6ClF2NO2 — CID 169092779

IUPAC6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(Cl)ccc21
InChIInChI=1S/C9H6ClF2NO2/c10-4-1-2-5-6(3-4)9(11,12)8(15)13-7(5)14/h1-3,8,15H,(H,13,14)
InChIKeyKOSUGEJCIBLDQT-UHFFFAOYSA-N
MW233.60 g/mol
LogP1.49
Rot. Bonds

About 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (PubChem CID 169092779) has the molecular formula C9H6ClF2NO2 and a molecular weight of 233.60 g/mol. Its IUPAC name is 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
PubChem CID169092779
Molecular FormulaC9H6ClF2NO2
Molecular Weight233.60 g/mol
Exact Mass233.01
IUPAC Name6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(Cl)ccc21
InChIInChI=1S/C9H6ClF2NO2/c10-4-1-2-5-6(3-4)9(11,12)8(15)13-7(5)14/h1-3,8,15H,(H,13,14)
InChIKeyKOSUGEJCIBLDQT-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.60
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinolin-1(2H)-ones, 1d
CID 134611905
4,4-Difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
CID 162402670
[6-Chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate
CID 140570700
6-Ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092772
6-(Chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092773
4,4-Difluoro-3-hydroxy-5,7-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169092775
4,4-Difluoro-3-hydroxy-7-methyl-2,3-dihydroisoquinolin-1-one
CID 169092781
4,4-Difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092783
4,4-Difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one
CID 169092784
7-chloro-3-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 86084821
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzamide
CID 104857981
4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzamide
CID 104858102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (CID 169092779) is 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is O=C1NC(O)C(F)(F)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is KOSUGEJCIBLDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO2/c10-4-1-2-5-6(3-4)9(11,12)8(15)13-7(5)14/h1-3,8,15H,(H,13,14).
What are the key properties of 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 233.60 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).