6-amino-1-hydroxy-2H-isoquinolin-3-one

C9H8N2O2 — CID 21290260

IUPAC6-amino-1-hydroxy-2H-isoquinolin-3-one
SMILESNc1ccc2c(O)[nH]c(=O)cc2c1
InChIInChI=1S/C9H8N2O2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-4H,10H2,(H2,11,12,13)
InChIKeyQKLFONKGBAEBGA-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.82
Rot. Bonds

About 6-amino-1-hydroxy-2H-isoquinolin-3-one

6-amino-1-hydroxy-2H-isoquinolin-3-one (PubChem CID 21290260) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6-amino-1-hydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-amino-1-hydroxy-2H-isoquinolin-3-one
PubChem CID21290260
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name6-amino-1-hydroxy-2H-isoquinolin-3-one
SMILESNc1ccc2c(O)[nH]c(=O)cc2c1
InChIInChI=1S/C9H8N2O2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-4H,10H2,(H2,11,12,13)
InChIKeyQKLFONKGBAEBGA-UHFFFAOYSA-N
XLogP0.82
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-hydroxy-2H-isoquinolin-3-one?
The IUPAC name of 6-amino-1-hydroxy-2H-isoquinolin-3-one (CID 21290260) is 6-amino-1-hydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 6-amino-1-hydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 6-amino-1-hydroxy-2H-isoquinolin-3-one is Nc1ccc2c(O)[nH]c(=O)cc2c1.
What is the InChIKey of 6-amino-1-hydroxy-2H-isoquinolin-3-one?
The InChIKey is QKLFONKGBAEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-4H,10H2,(H2,11,12,13).
What are the key properties of 6-amino-1-hydroxy-2H-isoquinolin-3-one?
6-amino-1-hydroxy-2H-isoquinolin-3-one has a molecular weight of 176.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-hydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 21290260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).