4-chlorobenzo[f]isoquinoline

C13H8ClN — CID 11401613

IUPAC4-chlorobenzo[f]isoquinoline
SMILESClc1nccc2c1ccc1ccccc12
InChIInChI=1S/C13H8ClN/c14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13/h1-8H
InChIKeySHQLTRRYZVBEMR-UHFFFAOYSA-N
MW213.67 g/mol
LogP4.04
Rot. Bonds

About 4-chlorobenzo[f]isoquinoline

4-chlorobenzo[f]isoquinoline (PubChem CID 11401613) has the molecular formula C13H8ClN and a molecular weight of 213.67 g/mol. Its IUPAC name is 4-chlorobenzo[f]isoquinoline.

Molecular Properties

Compound Name4-chlorobenzo[f]isoquinoline
PubChem CID11401613
Molecular FormulaC13H8ClN
Molecular Weight213.67 g/mol
Exact Mass213.03
IUPAC Name4-chlorobenzo[f]isoquinoline
SMILESClc1nccc2c1ccc1ccccc12
InChIInChI=1S/C13H8ClN/c14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13/h1-8H
InChIKeySHQLTRRYZVBEMR-UHFFFAOYSA-N
XLogP4.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-chlorobenzo[f]isoquinoline 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 4-chlorobenzo[f]isoquinoline?
The IUPAC name of 4-chlorobenzo[f]isoquinoline (CID 11401613) is 4-chlorobenzo[f]isoquinoline.
What is the SMILES notation for 4-chlorobenzo[f]isoquinoline?
The canonical SMILES for 4-chlorobenzo[f]isoquinoline is Clc1nccc2c1ccc1ccccc12.
What is the InChIKey of 4-chlorobenzo[f]isoquinoline?
The InChIKey is SHQLTRRYZVBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN/c14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13/h1-8H.
What are the key properties of 4-chlorobenzo[f]isoquinoline?
4-chlorobenzo[f]isoquinoline has a molecular weight of 213.67 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzo[f]isoquinoline is sourced from PubChem (CID 11401613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).