6-chloro-1-iodo-2H-isoquinolin-3-one

C9H5ClINO — CID 134912792

IUPAC6-chloro-1-iodo-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)ccc2c(I)[nH]1
InChIInChI=1S/C9H5ClINO/c10-6-1-2-7-5(3-6)4-8(13)12-9(7)11/h1-4H,(H,12,13)
InChIKeyXVVUYIDBUHQXCF-UHFFFAOYSA-N
MW305.50 g/mol
LogP2.79
Rot. Bonds

About 6-chloro-1-iodo-2H-isoquinolin-3-one

6-chloro-1-iodo-2H-isoquinolin-3-one (PubChem CID 134912792) has the molecular formula C9H5ClINO and a molecular weight of 305.50 g/mol. Its IUPAC name is 6-chloro-1-iodo-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-1-iodo-2H-isoquinolin-3-one
PubChem CID134912792
Molecular FormulaC9H5ClINO
Molecular Weight305.50 g/mol
Exact Mass304.91
IUPAC Name6-chloro-1-iodo-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)ccc2c(I)[nH]1
InChIInChI=1S/C9H5ClINO/c10-6-1-2-7-5(3-6)4-8(13)12-9(7)11/h1-4H,(H,12,13)
InChIKeyXVVUYIDBUHQXCF-UHFFFAOYSA-N
XLogP2.79
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloroisoquinolin-3-ol
CID 19898639
1-Iodoisoquinolin-3-ol
CID 119091666
5-chloro-1-fluoro-2H-isoquinolin-3-one
CID 89182416
1-Chloro-6-fluoroisoquinolin-3-ol
CID 90101659
1,6,7-trichloro-2H-isoquinolin-3-one
CID 134912682
1-chloro-7-methyl-2H-isoquinolin-3-one
CID 134912708
1-iodo-7-methyl-2H-isoquinolin-3-one
CID 134912709
6,7-dichloro-1-iodo-2H-isoquinolin-3-one
CID 134912736
1-chloro-6-methyl-2H-isoquinolin-3-one
CID 134913150
1,6-dichloro-2H-isoquinolin-3-one
CID 134989670
1-bromo-6-chloro-2H-isoquinolin-3-one
CID 134989980
1-iodo-6-methyl-2H-isoquinolin-3-one
CID 134990101

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-iodo-2H-isoquinolin-3-one?
The IUPAC name of 6-chloro-1-iodo-2H-isoquinolin-3-one (CID 134912792) is 6-chloro-1-iodo-2H-isoquinolin-3-one.
What is the SMILES notation for 6-chloro-1-iodo-2H-isoquinolin-3-one?
The canonical SMILES for 6-chloro-1-iodo-2H-isoquinolin-3-one is O=c1cc2cc(Cl)ccc2c(I)[nH]1.
What is the InChIKey of 6-chloro-1-iodo-2H-isoquinolin-3-one?
The InChIKey is XVVUYIDBUHQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO/c10-6-1-2-7-5(3-6)4-8(13)12-9(7)11/h1-4H,(H,12,13).
What are the key properties of 6-chloro-1-iodo-2H-isoquinolin-3-one?
6-chloro-1-iodo-2H-isoquinolin-3-one has a molecular weight of 305.50 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-iodo-2H-isoquinolin-3-one is sourced from PubChem (CID 134912792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).