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

C9H13NO — CID 90806750

IUPAC2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CCCC=C2CN1
InChIInChI=1S/C9H13NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h4,7H,1-3,5-6H2,(H,10,11)
InChIKeyDTFFYYYLJOIQLF-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.23
Rot. Bonds

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

2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one (PubChem CID 90806750) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one
PubChem CID90806750
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one
SMILESO=C1CC2CCCC=C2CN1
InChIInChI=1S/C9H13NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h4,7H,1-3,5-6H2,(H,10,11)
InChIKeyDTFFYYYLJOIQLF-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one?
The IUPAC name of 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one (CID 90806750) is 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one?
The canonical SMILES for 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one is O=C1CC2CCCC=C2CN1.
What is the InChIKey of 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one?
The InChIKey is DTFFYYYLJOIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h4,7H,1-3,5-6H2,(H,10,11).
What are the key properties of 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one?
2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,7-hexahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 90806750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).