8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine

C15H11BrClN3 — CID 103138705

IUPAC8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(Cl)c(Br)c2)c2cnccc12
InChIInChI=1S/C15H11BrClN3/c16-12-7-9(1-2-13(12)17)20-15-4-3-14(18)10-5-6-19-8-11(10)15/h1-8,20H,18H2
InChIKeyWLKRHXMTCCDZCY-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.98
Rot. Bonds2

About 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine

8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine (PubChem CID 103138705) has the molecular formula C15H11BrClN3 and a molecular weight of 348.63 g/mol. Its IUPAC name is 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
PubChem CID103138705
Molecular FormulaC15H11BrClN3
Molecular Weight348.63 g/mol
Exact Mass346.98
IUPAC Name8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
SMILESNc1ccc(Nc2ccc(Cl)c(Br)c2)c2cnccc12
InChIInChI=1S/C15H11BrClN3/c16-12-7-9(1-2-13(12)17)20-15-4-3-14(18)10-5-6-19-8-11(10)15/h1-8,20H,18H2
InChIKeyWLKRHXMTCCDZCY-UHFFFAOYSA-N
XLogP4.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine 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 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine (CID 103138705) is 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine is Nc1ccc(Nc2ccc(Cl)c(Br)c2)c2cnccc12.
What is the InChIKey of 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine?
The InChIKey is WLKRHXMTCCDZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3/c16-12-7-9(1-2-13(12)17)20-15-4-3-14(18)10-5-6-19-8-11(10)15/h1-8,20H,18H2.
What are the key properties of 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine?
8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine has a molecular weight of 348.63 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).