5-chloro-6,8-difluoro-2H-isoquinolin-3-one

C9H4ClF2NO — CID 67520742

IUPAC5-chloro-6,8-difluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)c(F)cc(F)c2c[nH]1
InChIInChI=1S/C9H4ClF2NO/c10-9-4-1-8(14)13-3-5(4)6(11)2-7(9)12/h1-3H,(H,13,14)
InChIKeyVNNSSKNSKUPRRE-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.46
Rot. Bonds

About 5-chloro-6,8-difluoro-2H-isoquinolin-3-one

5-chloro-6,8-difluoro-2H-isoquinolin-3-one (PubChem CID 67520742) has the molecular formula C9H4ClF2NO and a molecular weight of 215.59 g/mol. Its IUPAC name is 5-chloro-6,8-difluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-chloro-6,8-difluoro-2H-isoquinolin-3-one
PubChem CID67520742
Molecular FormulaC9H4ClF2NO
Molecular Weight215.59 g/mol
Exact Mass214.99
IUPAC Name5-chloro-6,8-difluoro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)c(F)cc(F)c2c[nH]1
InChIInChI=1S/C9H4ClF2NO/c10-9-4-1-8(14)13-3-5(4)6(11)2-7(9)12/h1-3H,(H,13,14)
InChIKeyVNNSSKNSKUPRRE-UHFFFAOYSA-N
XLogP2.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[chloro(difluoro)methyl]-1H-pyridin-2-one
CID 2315451
5-Bromo-8-chloroisoquinolin-3-ol
CID 103351524
6-Fluoroisoquinolin-3-ol
CID 21541267
4-Fluoroisoquinolin-3(2H)-one
CID 57336669
8-Fluoroisoquinolin-3-ol
CID 59636384
5-(Trifluoromethyl)isoquinolin-3-ol
CID 67520601
8-chloro-6-fluoro-2H-isoquinolin-3-one
CID 67520896
5-Chloro-8-fluoroisoquinolin-3-ol
CID 67520910
8-(Trifluoromethyl)isoquinolin-3-ol
CID 67520913
6,8-difluoro-2H-isoquinolin-3-one
CID 67520942
8-Chloro-7-fluoroisoquinolin-3-ol
CID 67520981
6-chloro-8-fluoro-2H-isoquinolin-3-one
CID 67520991

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,8-difluoro-2H-isoquinolin-3-one?
The IUPAC name of 5-chloro-6,8-difluoro-2H-isoquinolin-3-one (CID 67520742) is 5-chloro-6,8-difluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 5-chloro-6,8-difluoro-2H-isoquinolin-3-one?
The canonical SMILES for 5-chloro-6,8-difluoro-2H-isoquinolin-3-one is O=c1cc2c(Cl)c(F)cc(F)c2c[nH]1.
What is the InChIKey of 5-chloro-6,8-difluoro-2H-isoquinolin-3-one?
The InChIKey is VNNSSKNSKUPRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF2NO/c10-9-4-1-8(14)13-3-5(4)6(11)2-7(9)12/h1-3H,(H,13,14).
What are the key properties of 5-chloro-6,8-difluoro-2H-isoquinolin-3-one?
5-chloro-6,8-difluoro-2H-isoquinolin-3-one has a molecular weight of 215.59 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,8-difluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 67520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).