1-methyl-2H-isoquinolin-3-one

C10H9NO — CID 3242031

IUPAC1-methyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C10H9NO/c1-7-9-5-3-2-4-8(9)6-10(12)11-7/h2-6H,1H3,(H,11,12)
InChIKeyWZERFHYFSWMIRV-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.84
Rot. Bonds

About 1-methyl-2H-isoquinolin-3-one

1-methyl-2H-isoquinolin-3-one (PubChem CID 3242031) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-methyl-2H-isoquinolin-3-one
PubChem CID3242031
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-methyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C10H9NO/c1-7-9-5-3-2-4-8(9)6-10(12)11-7/h2-6H,1H3,(H,11,12)
InChIKeyWZERFHYFSWMIRV-UHFFFAOYSA-N
XLogP1.84
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 1-methyl-2H-isoquinolin-3-one (CID 3242031) is 1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 1-methyl-2H-isoquinolin-3-one is Cc1[nH]c(=O)cc2ccccc12.
What is the InChIKey of 1-methyl-2H-isoquinolin-3-one?
The InChIKey is WZERFHYFSWMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-7-9-5-3-2-4-8(9)6-10(12)11-7/h2-6H,1H3,(H,11,12).
What are the key properties of 1-methyl-2H-isoquinolin-3-one?
1-methyl-2H-isoquinolin-3-one has a molecular weight of 159.19 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 3242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).