6-(hydroxymethyl)-8aH-isoquinolin-1-one

C10H9NO2 — CID 74675860

IUPAC6-(hydroxymethyl)-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=C(CO)C=CC12
InChIInChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-5,9,12H,6H2
InChIKeyJLGBURHLTSHSOV-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.63
Rot. Bonds1

About 6-(hydroxymethyl)-8aH-isoquinolin-1-one

6-(hydroxymethyl)-8aH-isoquinolin-1-one (PubChem CID 74675860) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8aH-isoquinolin-1-one
PubChem CID74675860
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name6-(hydroxymethyl)-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=C(CO)C=CC12
InChIInChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-5,9,12H,6H2
InChIKeyJLGBURHLTSHSOV-UHFFFAOYSA-N
XLogP0.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-hydroxy-8aH-isoquinolin-1-one
CID 71304044
7-(hydroxymethyl)-4aH-quinazolin-4-one
CID 76651581
1-Oxo-1,8a-dihydroisoquinoline-6-carboxylic acid
CID 76746202
(8aR)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407548
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407549

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8aH-isoquinolin-1-one?
The IUPAC name of 6-(hydroxymethyl)-8aH-isoquinolin-1-one (CID 74675860) is 6-(hydroxymethyl)-8aH-isoquinolin-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-8aH-isoquinolin-1-one?
The canonical SMILES for 6-(hydroxymethyl)-8aH-isoquinolin-1-one is O=C1N=CC=C2C=C(CO)C=CC12.
What is the InChIKey of 6-(hydroxymethyl)-8aH-isoquinolin-1-one?
The InChIKey is JLGBURHLTSHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-6-7-1-2-9-8(5-7)3-4-11-10(9)13/h1-5,9,12H,6H2.
What are the key properties of 6-(hydroxymethyl)-8aH-isoquinolin-1-one?
6-(hydroxymethyl)-8aH-isoquinolin-1-one has a molecular weight of 175.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8aH-isoquinolin-1-one is sourced from PubChem (CID 74675860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).