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

C10H8ClNO2 — CID 25242078

IUPAC1-chloro-6-methoxy-2H-isoquinolin-3-one
SMILESCOc1ccc2c(Cl)[nH]c(=O)cc2c1
InChIInChI=1S/C10H8ClNO2/c1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11/h2-5H,1H3,(H,12,13)
InChIKeySAFXBUQQGYMWAJ-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.19
Rot. Bonds1

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

1-chloro-6-methoxy-2H-isoquinolin-3-one (PubChem CID 25242078) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 1-chloro-6-methoxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-chloro-6-methoxy-2H-isoquinolin-3-one
PubChem CID25242078
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name1-chloro-6-methoxy-2H-isoquinolin-3-one
SMILESCOc1ccc2c(Cl)[nH]c(=O)cc2c1
InChIInChI=1S/C10H8ClNO2/c1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11/h2-5H,1H3,(H,12,13)
InChIKeySAFXBUQQGYMWAJ-UHFFFAOYSA-N
XLogP2.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-2H-isoquinolin-3-one?
The IUPAC name of 1-chloro-6-methoxy-2H-isoquinolin-3-one (CID 25242078) is 1-chloro-6-methoxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1-chloro-6-methoxy-2H-isoquinolin-3-one?
The canonical SMILES for 1-chloro-6-methoxy-2H-isoquinolin-3-one is COc1ccc2c(Cl)[nH]c(=O)cc2c1.
What is the InChIKey of 1-chloro-6-methoxy-2H-isoquinolin-3-one?
The InChIKey is SAFXBUQQGYMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11/h2-5H,1H3,(H,12,13).
What are the key properties of 1-chloro-6-methoxy-2H-isoquinolin-3-one?
1-chloro-6-methoxy-2H-isoquinolin-3-one has a molecular weight of 209.63 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-2H-isoquinolin-3-one is sourced from PubChem (CID 25242078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).