3-methyl-3,4-dihydro-2H-isoquinolin-1-one

C10H11NO — CID 2826771

IUPAC3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C10H11NO/c1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyBWWCBNZSMWMIKH-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.36
Rot. Bonds

About 3-methyl-3,4-dihydro-2H-isoquinolin-1-one

3-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 2826771) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID2826771
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1Cc2ccccc2C(=O)N1
InChIInChI=1S/C10H11NO/c1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyBWWCBNZSMWMIKH-UHFFFAOYSA-N
XLogP1.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1(2H)-Isoquinolinone
CID 10284
N-Propylbenzamide
CID 25354
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
1-Benzoylpiperazine
CID 762654
1,3(2H,4H)-isoquinolinedione
CID 349435
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
N-Isopropylbenzamide
CID 79503
N-(2-Methylpropyl)benzamide
CID 95140
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 2826771) is 3-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-methyl-3,4-dihydro-2H-isoquinolin-1-one is CC1Cc2ccccc2C(=O)N1.
What is the InChIKey of 3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BWWCBNZSMWMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
3-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 161.20 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 2826771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).