4-chloro-7-methoxy-8aH-isoquinolin-1-one

C10H8ClNO2 — CID 123353542

IUPAC4-chloro-7-methoxy-8aH-isoquinolin-1-one
SMILESCOC1=CC2C(=O)N=CC(Cl)=C2C=C1
InChIInChI=1S/C10H8ClNO2/c1-14-6-2-3-7-8(4-6)10(13)12-5-9(7)11/h2-5,8H,1H3
InChIKeyWAFVLEZNTSATFK-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.81
Rot. Bonds1

About 4-chloro-7-methoxy-8aH-isoquinolin-1-one

4-chloro-7-methoxy-8aH-isoquinolin-1-one (PubChem CID 123353542) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-chloro-7-methoxy-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-7-methoxy-8aH-isoquinolin-1-one
PubChem CID123353542
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name4-chloro-7-methoxy-8aH-isoquinolin-1-one
SMILESCOC1=CC2C(=O)N=CC(Cl)=C2C=C1
InChIInChI=1S/C10H8ClNO2/c1-14-6-2-3-7-8(4-6)10(13)12-5-9(7)11/h2-5,8H,1H3
InChIKeyWAFVLEZNTSATFK-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-6-methoxy-8aH-isoquinolin-1-one
CID 91363585
7-fluoro-4-methoxy-8aH-isoquinolin-1-one
CID 123850935
ethane;4-methoxy-8aH-isoquinolin-1-one
CID 91090244
7-chloro-4-methoxy-8aH-isoquinolin-1-one
CID 123277449
6-methoxy-8aH-isoquinolin-1-one
CID 71303980
7-methoxy-8aH-isoquinolin-1-one
CID 71304048
6-methoxy-3-methyl-8aH-isoquinolin-1-one
CID 85438162
6-bromo-7-methoxy-8aH-isoquinolin-1-one
CID 85996713
4-methoxy-8aH-isoquinolin-1-one
CID 91090245
7-methoxy-1-oxo-8aH-isoquinoline-6-carbonitrile
CID 156592409

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-8aH-isoquinolin-1-one?
The IUPAC name of 4-chloro-7-methoxy-8aH-isoquinolin-1-one (CID 123353542) is 4-chloro-7-methoxy-8aH-isoquinolin-1-one.
What is the SMILES notation for 4-chloro-7-methoxy-8aH-isoquinolin-1-one?
The canonical SMILES for 4-chloro-7-methoxy-8aH-isoquinolin-1-one is COC1=CC2C(=O)N=CC(Cl)=C2C=C1.
What is the InChIKey of 4-chloro-7-methoxy-8aH-isoquinolin-1-one?
The InChIKey is WAFVLEZNTSATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-14-6-2-3-7-8(4-6)10(13)12-5-9(7)11/h2-5,8H,1H3.
What are the key properties of 4-chloro-7-methoxy-8aH-isoquinolin-1-one?
4-chloro-7-methoxy-8aH-isoquinolin-1-one has a molecular weight of 209.63 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-8aH-isoquinolin-1-one is sourced from PubChem (CID 123353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).