2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one

C9H13NO — CID 91183528

IUPAC2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one
SMILESO=C1CC=C2CNCCC2C1
InChIInChI=1S/C9H13NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1,7,10H,2-6H2
InChIKeyYHKQDFNWXIVDOF-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.89
Rot. Bonds

About 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one

2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one (PubChem CID 91183528) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one
PubChem CID91183528
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one
SMILESO=C1CC=C2CNCCC2C1
InChIInChI=1S/C9H13NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1,7,10H,2-6H2
InChIKeyYHKQDFNWXIVDOF-UHFFFAOYSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one (CID 91183528) is 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one is O=C1CC=C2CNCCC2C1.
What is the InChIKey of 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one?
The InChIKey is YHKQDFNWXIVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1,7,10H,2-6H2.
What are the key properties of 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one?
2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one has a molecular weight of 151.21 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,7-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91183528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).