3,4,5,6-tetrahydro-2H-isoquinolin-1-one

C9H11NO — CID 135563811

IUPAC3,4,5,6-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2=C1C=CCC2
InChIInChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4H,1,3,5-6H2,(H,10,11)
InChIKeyIMVZHALLCBAYQU-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.15
Rot. Bonds

About 3,4,5,6-tetrahydro-2H-isoquinolin-1-one

3,4,5,6-tetrahydro-2H-isoquinolin-1-one (PubChem CID 135563811) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-2H-isoquinolin-1-one
PubChem CID135563811
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3,4,5,6-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2=C1C=CCC2
InChIInChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4H,1,3,5-6H2,(H,10,11)
InChIKeyIMVZHALLCBAYQU-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cambridge id 5152411
CID 6456052
Tetrahydroisoquinolinone
CID 66591041
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4-(6-Fluoro-1,2-dihydropyridin-5-yl)-1-methyl-2,3-dihydropyridin-6-one
CID 89513581
6-fluoro-3,4,6,7-tetrahydro-2H-isoquinolin-1-one
CID 117681939
N-ethyl-2-fluorocyclohexa-1,3-diene-1-carboxamide
CID 121322277
(2E)-N-cyclohex-2-en-1-yl-4-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
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2,3,4,4a,5,6a-hexahydro-1H-phenanthridin-6-one
CID 54212298
2,3,6,7-tetrahydro-1H-cyclopenta[d]azepin-4-one
CID 12638525
4-prop-2-enyl-2H-isoquinolin-3-one
CID 119092730
Acetyl-[3h]-phenylethylamine
CID 129729790

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 3,4,5,6-tetrahydro-2H-isoquinolin-1-one (CID 135563811) is 3,4,5,6-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3,4,5,6-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 3,4,5,6-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2=C1C=CCC2.
What is the InChIKey of 3,4,5,6-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is IMVZHALLCBAYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h2,4H,1,3,5-6H2,(H,10,11).
What are the key properties of 3,4,5,6-tetrahydro-2H-isoquinolin-1-one?
3,4,5,6-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 135563811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).