3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C9H11NO — CID 66591041

IUPAC3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=CC=C12
InChIInChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11)
InChIKeyNTNKZGHUNBWBBV-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.01
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 66591041) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID66591041
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=CC=C12
InChIInChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11)
InChIKeyNTNKZGHUNBWBBV-UHFFFAOYSA-N
XLogP1.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 19976059
3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 20223084
2,4,4a,8a-tetrahydro-1H-isoquinolin-3-one
CID 53756417
Dihydroisoquinolonone
CID 54259436
Tetrahydro-3(2h)-isoquinolinone
CID 66922432
Hexahydroisoquinolone
CID 67217713
Tetrahydroisoindolone
CID 90954841
trans-Tetrahydroisoquinolinone
CID 135563811
6-fluoro-3,4,6,7-tetrahydro-2H-isoquinolin-1-one
CID 117681939
6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 123314634
6-ethenyl-5-(1-fluoroethenyl)-3-piperidin-4-yl-1H-pyridin-2-one
CID 143228143
7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 154210590

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 66591041) is 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2CC=CC=C12.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is NTNKZGHUNBWBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11).
What are the key properties of 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66591041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).