2-chloro-1H-isoquinolin-5-ol

C9H8ClNO — CID 163359818

IUPAC2-chloro-1H-isoquinolin-5-ol
SMILESOc1cccc2c1C=CN(Cl)C2
InChIInChI=1S/C9H8ClNO/c10-11-5-4-8-7(6-11)2-1-3-9(8)12/h1-5,12H,6H2
InChIKeyLBTWJJRTOBWCMW-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.33
Rot. Bonds

About 2-chloro-1H-isoquinolin-5-ol

2-chloro-1H-isoquinolin-5-ol (PubChem CID 163359818) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-chloro-1H-isoquinolin-5-ol.

Molecular Properties

Compound Name2-chloro-1H-isoquinolin-5-ol
PubChem CID163359818
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-chloro-1H-isoquinolin-5-ol
SMILESOc1cccc2c1C=CN(Cl)C2
InChIInChI=1S/C9H8ClNO/c10-11-5-4-8-7(6-11)2-1-3-9(8)12/h1-5,12H,6H2
InChIKeyLBTWJJRTOBWCMW-UHFFFAOYSA-N
XLogP2.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1H-isoquinolin-5-ol 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-chloro-1H-isoquinolin-5-ol?
The IUPAC name of 2-chloro-1H-isoquinolin-5-ol (CID 163359818) is 2-chloro-1H-isoquinolin-5-ol.
What is the SMILES notation for 2-chloro-1H-isoquinolin-5-ol?
The canonical SMILES for 2-chloro-1H-isoquinolin-5-ol is Oc1cccc2c1C=CN(Cl)C2.
What is the InChIKey of 2-chloro-1H-isoquinolin-5-ol?
The InChIKey is LBTWJJRTOBWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-11-5-4-8-7(6-11)2-1-3-9(8)12/h1-5,12H,6H2.
What are the key properties of 2-chloro-1H-isoquinolin-5-ol?
2-chloro-1H-isoquinolin-5-ol has a molecular weight of 181.62 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-isoquinolin-5-ol is sourced from PubChem (CID 163359818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).