1H-isoquinolin-5-one

C9H7NO — CID 22598424

IUPAC1H-isoquinolin-5-one
SMILESO=C1C=CC=C2CN=CC=C12
InChIInChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-5H,6H2
InChIKeyNSYBOVGRQLCZSE-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.06
Rot. Bonds

About 1H-isoquinolin-5-one

1H-isoquinolin-5-one (PubChem CID 22598424) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 1H-isoquinolin-5-one.

Molecular Properties

Compound Name1H-isoquinolin-5-one
PubChem CID22598424
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name1H-isoquinolin-5-one
SMILESO=C1C=CC=C2CN=CC=C12
InChIInChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-5H,6H2
InChIKeyNSYBOVGRQLCZSE-UHFFFAOYSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-isoquinolin-5-one?
The IUPAC name of 1H-isoquinolin-5-one (CID 22598424) is 1H-isoquinolin-5-one.
What is the SMILES notation for 1H-isoquinolin-5-one?
The canonical SMILES for 1H-isoquinolin-5-one is O=C1C=CC=C2CN=CC=C12.
What is the InChIKey of 1H-isoquinolin-5-one?
The InChIKey is NSYBOVGRQLCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-5H,6H2.
What are the key properties of 1H-isoquinolin-5-one?
1H-isoquinolin-5-one has a molecular weight of 145.16 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isoquinolin-5-one is sourced from PubChem (CID 22598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).