2,3,4,8a-tetrahydro-1H-isoquinolin-8-one

C9H11NO — CID 70038736

IUPAC2,3,4,8a-tetrahydro-1H-isoquinolin-8-one
SMILESO=C1C=CC=C2CCNCC12
InChIInChI=1S/C9H11NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-3,8,10H,4-6H2
InChIKeyAYZDDVDZVQYTQE-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.66
Rot. Bonds

About 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one

2,3,4,8a-tetrahydro-1H-isoquinolin-8-one (PubChem CID 70038736) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one.

Molecular Properties

Compound Name2,3,4,8a-tetrahydro-1H-isoquinolin-8-one
PubChem CID70038736
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,3,4,8a-tetrahydro-1H-isoquinolin-8-one
SMILESO=C1C=CC=C2CCNCC12
InChIInChI=1S/C9H11NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-3,8,10H,4-6H2
InChIKeyAYZDDVDZVQYTQE-UHFFFAOYSA-N
XLogP0.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one?
The IUPAC name of 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one (CID 70038736) is 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one.
What is the SMILES notation for 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one?
The canonical SMILES for 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one is O=C1C=CC=C2CCNCC12.
What is the InChIKey of 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one?
The InChIKey is AYZDDVDZVQYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-3,8,10H,4-6H2.
What are the key properties of 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one?
2,3,4,8a-tetrahydro-1H-isoquinolin-8-one has a molecular weight of 149.19 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,8a-tetrahydro-1H-isoquinolin-8-one is sourced from PubChem (CID 70038736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).