6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride

C12H14ClNO3 — CID 91664865

IUPAC6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride
SMILESCOc1cc2cc(=O)[nH]c(C)c2cc1OC.Cl
InChIInChI=1S/C12H13NO3.ClH/c1-7-9-6-11(16-3)10(15-2)4-8(9)5-12(14)13-7;/h4-6H,1-3H3,(H,13,14);1H
InChIKeyDFXSTKKIOSQGRB-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.28
Rot. Bonds2

About 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride

6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride (PubChem CID 91664865) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride
PubChem CID91664865
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride
SMILESCOc1cc2cc(=O)[nH]c(C)c2cc1OC.Cl
InChIInChI=1S/C12H13NO3.ClH/c1-7-9-6-11(16-3)10(15-2)4-8(9)5-12(14)13-7;/h4-6H,1-3H3,(H,13,14);1H
InChIKeyDFXSTKKIOSQGRB-UHFFFAOYSA-N
XLogP2.28
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride?
The IUPAC name of 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride (CID 91664865) is 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride is COc1cc2cc(=O)[nH]c(C)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride?
The InChIKey is DFXSTKKIOSQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.ClH/c1-7-9-6-11(16-3)10(15-2)4-8(9)5-12(14)13-7;/h4-6H,1-3H3,(H,13,14);1H.
What are the key properties of 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride?
6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride has a molecular weight of 255.70 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrochloride is sourced from PubChem (CID 91664865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).