2H-isoquinoline-6,6-diol

C9H9NO2 — CID 70388151

IUPAC2H-isoquinoline-6,6-diol
SMILESOC1(O)C=CC2=CNC=CC2=C1
InChIInChI=1S/C9H9NO2/c11-9(12)3-1-8-6-10-4-2-7(8)5-9/h1-6,10-12H
InChIKeyCACZFVIJGLWTLV-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.16
Rot. Bonds

About 2H-isoquinoline-6,6-diol

2H-isoquinoline-6,6-diol (PubChem CID 70388151) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2H-isoquinoline-6,6-diol.

Molecular Properties

Compound Name2H-isoquinoline-6,6-diol
PubChem CID70388151
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2H-isoquinoline-6,6-diol
SMILESOC1(O)C=CC2=CNC=CC2=C1
InChIInChI=1S/C9H9NO2/c11-9(12)3-1-8-6-10-4-2-7(8)5-9/h1-6,10-12H
InChIKeyCACZFVIJGLWTLV-UHFFFAOYSA-N
XLogP0.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-isoquinoline-6,6-diol?
The IUPAC name of 2H-isoquinoline-6,6-diol (CID 70388151) is 2H-isoquinoline-6,6-diol.
What is the SMILES notation for 2H-isoquinoline-6,6-diol?
The canonical SMILES for 2H-isoquinoline-6,6-diol is OC1(O)C=CC2=CNC=CC2=C1.
What is the InChIKey of 2H-isoquinoline-6,6-diol?
The InChIKey is CACZFVIJGLWTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)3-1-8-6-10-4-2-7(8)5-9/h1-6,10-12H.
What are the key properties of 2H-isoquinoline-6,6-diol?
2H-isoquinoline-6,6-diol has a molecular weight of 163.18 g/mol, XLogP of 0.16, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoquinoline-6,6-diol is sourced from PubChem (CID 70388151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).