N-methyl-2H-3-isoquinolone

C10H9NO — CID 12435498

IUPAC2-methylisoquinolin-3-one
SMILESCN1C=C2C=CC=CC2=CC1=O
InChIInChI=1S/C10H9NO/c1-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7H,1H3
InChIKeyNGAHDYQQDICYJW-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.80
Rot. Bonds

About N-methyl-2H-3-isoquinolone

N-methyl-2H-3-isoquinolone (PubChem CID 12435498) has the molecular formula C10H9NO and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-methylisoquinolin-3-one.

Molecular Properties

Compound NameN-methyl-2H-3-isoquinolone
PubChem CID12435498
Molecular FormulaC10H9NO
Molecular Weight159.18 g/mol
Exact Mass159.07
IUPAC Name2-methylisoquinolin-3-one
SMILESCN1C=C2C=CC=CC2=CC1=O
InChIInChI=1S/C10H9NO/c1-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7H,1H3
InChIKeyNGAHDYQQDICYJW-UHFFFAOYSA-N
XLogP0.80
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity345

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2H-3-isoquinolone?
The IUPAC name of N-methyl-2H-3-isoquinolone (CID 12435498) is 2-methylisoquinolin-3-one.
What is the SMILES notation for N-methyl-2H-3-isoquinolone?
The canonical SMILES for N-methyl-2H-3-isoquinolone is CN1C=C2C=CC=CC2=CC1=O.
What is the InChIKey of N-methyl-2H-3-isoquinolone?
The InChIKey is NGAHDYQQDICYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7H,1H3.
What are the key properties of N-methyl-2H-3-isoquinolone?
N-methyl-2H-3-isoquinolone has a molecular weight of 159.18 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2H-3-isoquinolone is sourced from PubChem (CID 12435498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).