1,6,7-trichloro-2H-isoquinolin-3-one

C9H4Cl3NO — CID 134912682

IUPAC1,6,7-trichloro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)c(Cl)cc2c(Cl)[nH]1
InChIInChI=1S/C9H4Cl3NO/c10-6-1-4-2-8(14)13-9(12)5(4)3-7(6)11/h1-3H,(H,13,14)
InChIKeyXQFZGYHQPFVIED-UHFFFAOYSA-N
MW248.50 g/mol
LogP3.49
Rot. Bonds

About 1,6,7-trichloro-2H-isoquinolin-3-one

1,6,7-trichloro-2H-isoquinolin-3-one (PubChem CID 134912682) has the molecular formula C9H4Cl3NO and a molecular weight of 248.50 g/mol. Its IUPAC name is 1,6,7-trichloro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,6,7-trichloro-2H-isoquinolin-3-one
PubChem CID134912682
Molecular FormulaC9H4Cl3NO
Molecular Weight248.50 g/mol
Exact Mass246.94
IUPAC Name1,6,7-trichloro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)c(Cl)cc2c(Cl)[nH]1
InChIInChI=1S/C9H4Cl3NO/c10-6-1-4-2-8(14)13-9(12)5(4)3-7(6)11/h1-3H,(H,13,14)
InChIKeyXQFZGYHQPFVIED-UHFFFAOYSA-N
XLogP3.49
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-Chloroisoquinolin-3-ol
CID 19898639
5-chloro-1-fluoro-2H-isoquinolin-3-one
CID 89182416
1-Chloro-6-fluoroisoquinolin-3-ol
CID 90101659
1-chloro-7-methyl-2H-isoquinolin-3-one
CID 134912708
6,7-dichloro-1-iodo-2H-isoquinolin-3-one
CID 134912736
6-chloro-1-iodo-2H-isoquinolin-3-one
CID 134912792
1-chloro-6-methyl-2H-isoquinolin-3-one
CID 134913150
1,6-dichloro-2H-isoquinolin-3-one
CID 134989670
1-bromo-6,7-dichloro-2H-isoquinolin-3-one
CID 134989698
1-bromo-6-chloro-2H-isoquinolin-3-one
CID 134989980
7-chloro-1-sulfanyl-2H-isoquinolin-3-one
CID 59142879
1,5-Dichloroisoquinolin-3-ol
CID 86683209

Frequently Asked Questions

What is the IUPAC name of 1,6,7-trichloro-2H-isoquinolin-3-one?
The IUPAC name of 1,6,7-trichloro-2H-isoquinolin-3-one (CID 134912682) is 1,6,7-trichloro-2H-isoquinolin-3-one.
What is the SMILES notation for 1,6,7-trichloro-2H-isoquinolin-3-one?
The canonical SMILES for 1,6,7-trichloro-2H-isoquinolin-3-one is O=c1cc2cc(Cl)c(Cl)cc2c(Cl)[nH]1.
What is the InChIKey of 1,6,7-trichloro-2H-isoquinolin-3-one?
The InChIKey is XQFZGYHQPFVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3NO/c10-6-1-4-2-8(14)13-9(12)5(4)3-7(6)11/h1-3H,(H,13,14).
What are the key properties of 1,6,7-trichloro-2H-isoquinolin-3-one?
1,6,7-trichloro-2H-isoquinolin-3-one has a molecular weight of 248.50 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7-trichloro-2H-isoquinolin-3-one is sourced from PubChem (CID 134912682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).