3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one

C9H13NO — CID 20504630

IUPAC3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2=C1CCCC2
InChIInChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H2,(H,10,11)
InChIKeyFILNPHNMSIBWEE-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.38
Rot. Bonds

About 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one

3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one (PubChem CID 20504630) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one
PubChem CID20504630
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2=C1CCCC2
InChIInChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H2,(H,10,11)
InChIKeyFILNPHNMSIBWEE-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one?
The IUPAC name of 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one (CID 20504630) is 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one?
The canonical SMILES for 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one is O=C1NCCC2=C1CCCC2.
What is the InChIKey of 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one?
The InChIKey is FILNPHNMSIBWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H2,(H,10,11).
What are the key properties of 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one?
3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 20504630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).