9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one

C15H12BrNO2 — CID 15982887

IUPAC9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CCO)c3ccc(Br)cc3c12
InChIInChI=1S/C15H12BrNO2/c16-11-1-2-12-9(4-6-18)7-10-3-5-17-15(19)14(10)13(12)8-11/h1-3,5,7-8,18H,4,6H2,(H,17,19)
InChIKeyIRNIFUGFYTZKCJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.98
Rot. Bonds2

About 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one

9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982887) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982887
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CCO)c3ccc(Br)cc3c12
InChIInChI=1S/C15H12BrNO2/c16-11-1-2-12-9(4-6-18)7-10-3-5-17-15(19)14(10)13(12)8-11/h1-3,5,7-8,18H,4,6H2,(H,17,19)
InChIKeyIRNIFUGFYTZKCJ-UHFFFAOYSA-N
XLogP2.98
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one 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 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one (CID 15982887) is 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CCO)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is IRNIFUGFYTZKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-11-1-2-12-9(4-6-18)7-10-3-5-17-15(19)14(10)13(12)8-11/h1-3,5,7-8,18H,4,6H2,(H,17,19).
What are the key properties of 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 318.17 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-hydroxyethyl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).