3,6-dihydro-2H-isoquinolin-5-one

C9H9NO — CID 67530682

IUPAC3,6-dihydro-2H-isoquinolin-5-one
SMILESO=C1CC=CC2=CNCC=C12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,4,6,10H,3,5H2
InChIKeyRZLSANLWGSVEOB-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.93
Rot. Bonds

About 3,6-dihydro-2H-isoquinolin-5-one

3,6-dihydro-2H-isoquinolin-5-one (PubChem CID 67530682) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3,6-dihydro-2H-isoquinolin-5-one.

Molecular Properties

Compound Name3,6-dihydro-2H-isoquinolin-5-one
PubChem CID67530682
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3,6-dihydro-2H-isoquinolin-5-one
SMILESO=C1CC=CC2=CNCC=C12
InChIInChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,4,6,10H,3,5H2
InChIKeyRZLSANLWGSVEOB-UHFFFAOYSA-N
XLogP0.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-isoquinolin-5-one?
The IUPAC name of 3,6-dihydro-2H-isoquinolin-5-one (CID 67530682) is 3,6-dihydro-2H-isoquinolin-5-one.
What is the SMILES notation for 3,6-dihydro-2H-isoquinolin-5-one?
The canonical SMILES for 3,6-dihydro-2H-isoquinolin-5-one is O=C1CC=CC2=CNCC=C12.
What is the InChIKey of 3,6-dihydro-2H-isoquinolin-5-one?
The InChIKey is RZLSANLWGSVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-2,4,6,10H,3,5H2.
What are the key properties of 3,6-dihydro-2H-isoquinolin-5-one?
3,6-dihydro-2H-isoquinolin-5-one has a molecular weight of 147.18 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-isoquinolin-5-one is sourced from PubChem (CID 67530682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).