2-aminoisoquinolin-2-ium-7,8-diol

C9H9N2O2+ — CID 144618148

IUPAC2-aminoisoquinolin-2-ium-7,8-diol
SMILESN[n+]1ccc2ccc(O)c(O)c2c1
InChIInChI=1S/C9H8N2O2/c10-11-4-3-6-1-2-8(12)9(13)7(6)5-11/h1-5,12H,10H2/p+1
InChIKeyKZGSLHSGTUVVAB-UHFFFAOYSA-O
MW177.18 g/mol
LogP0.25
Rot. Bonds

About 2-aminoisoquinolin-2-ium-7,8-diol

2-aminoisoquinolin-2-ium-7,8-diol (PubChem CID 144618148) has the molecular formula C9H9N2O2+ and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-aminoisoquinolin-2-ium-7,8-diol.

Molecular Properties

Compound Name2-aminoisoquinolin-2-ium-7,8-diol
PubChem CID144618148
Molecular FormulaC9H9N2O2+
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name2-aminoisoquinolin-2-ium-7,8-diol
SMILESN[n+]1ccc2ccc(O)c(O)c2c1
InChIInChI=1S/C9H8N2O2/c10-11-4-3-6-1-2-8(12)9(13)7(6)5-11/h1-5,12H,10H2/p+1
InChIKeyKZGSLHSGTUVVAB-UHFFFAOYSA-O
XLogP0.25
TPSA70.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-aminoisoquinolin-2-ium-7,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoisoquinolin-2-ium-7,8-diol?
The IUPAC name of 2-aminoisoquinolin-2-ium-7,8-diol (CID 144618148) is 2-aminoisoquinolin-2-ium-7,8-diol.
What is the SMILES notation for 2-aminoisoquinolin-2-ium-7,8-diol?
The canonical SMILES for 2-aminoisoquinolin-2-ium-7,8-diol is N[n+]1ccc2ccc(O)c(O)c2c1.
What is the InChIKey of 2-aminoisoquinolin-2-ium-7,8-diol?
The InChIKey is KZGSLHSGTUVVAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2O2/c10-11-4-3-6-1-2-8(12)9(13)7(6)5-11/h1-5,12H,10H2/p+1.
What are the key properties of 2-aminoisoquinolin-2-ium-7,8-diol?
2-aminoisoquinolin-2-ium-7,8-diol has a molecular weight of 177.18 g/mol, XLogP of 0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoisoquinolin-2-ium-7,8-diol is sourced from PubChem (CID 144618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).