2-hydroxy-7-nitroisoquinolin-2-ium

C9H7N2O3+ — CID 142029956

IUPAC2-hydroxy-7-nitroisoquinolin-2-ium
SMILESO=[N+]([O-])c1ccc2cc[n+](O)cc2c1
InChIInChI=1S/C9H7N2O3/c12-10-4-3-7-1-2-9(11(13)14)5-8(7)6-10/h1-6,12H/q+1
InChIKeyLCOMUMPJZLVGFO-UHFFFAOYSA-N
MW191.17 g/mol
LogP1.27
Rot. Bonds1

About 2-hydroxy-7-nitroisoquinolin-2-ium

2-hydroxy-7-nitroisoquinolin-2-ium (PubChem CID 142029956) has the molecular formula C9H7N2O3+ and a molecular weight of 191.17 g/mol. Its IUPAC name is 2-hydroxy-7-nitroisoquinolin-2-ium.

Molecular Properties

Compound Name2-hydroxy-7-nitroisoquinolin-2-ium
PubChem CID142029956
Molecular FormulaC9H7N2O3+
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name2-hydroxy-7-nitroisoquinolin-2-ium
SMILESO=[N+]([O-])c1ccc2cc[n+](O)cc2c1
InChIInChI=1S/C9H7N2O3/c12-10-4-3-7-1-2-9(11(13)14)5-8(7)6-10/h1-6,12H/q+1
InChIKeyLCOMUMPJZLVGFO-UHFFFAOYSA-N
XLogP1.27
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-nitroisoquinolin-2-ium?
The IUPAC name of 2-hydroxy-7-nitroisoquinolin-2-ium (CID 142029956) is 2-hydroxy-7-nitroisoquinolin-2-ium.
What is the SMILES notation for 2-hydroxy-7-nitroisoquinolin-2-ium?
The canonical SMILES for 2-hydroxy-7-nitroisoquinolin-2-ium is O=[N+]([O-])c1ccc2cc[n+](O)cc2c1.
What is the InChIKey of 2-hydroxy-7-nitroisoquinolin-2-ium?
The InChIKey is LCOMUMPJZLVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2O3/c12-10-4-3-7-1-2-9(11(13)14)5-8(7)6-10/h1-6,12H/q+1.
What are the key properties of 2-hydroxy-7-nitroisoquinolin-2-ium?
2-hydroxy-7-nitroisoquinolin-2-ium has a molecular weight of 191.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-nitroisoquinolin-2-ium is sourced from PubChem (CID 142029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).