7-bromo-1-chloroisoquinolin-4-amine

C9H6BrClN2 — CID 84709185

IUPAC7-bromo-1-chloroisoquinolin-4-amine
SMILESNc1cnc(Cl)c2cc(Br)ccc12
InChIInChI=1S/C9H6BrClN2/c10-5-1-2-6-7(3-5)9(11)13-4-8(6)12/h1-4H,12H2
InChIKeyBPWHDPMRWHIRTH-UHFFFAOYSA-N
MW257.52 g/mol
LogP3.23
Rot. Bonds

About 7-bromo-1-chloroisoquinolin-4-amine

7-bromo-1-chloroisoquinolin-4-amine (PubChem CID 84709185) has the molecular formula C9H6BrClN2 and a molecular weight of 257.52 g/mol. Its IUPAC name is 7-bromo-1-chloroisoquinolin-4-amine.

Molecular Properties

Compound Name7-bromo-1-chloroisoquinolin-4-amine
PubChem CID84709185
Molecular FormulaC9H6BrClN2
Molecular Weight257.52 g/mol
Exact Mass255.94
IUPAC Name7-bromo-1-chloroisoquinolin-4-amine
SMILESNc1cnc(Cl)c2cc(Br)ccc12
InChIInChI=1S/C9H6BrClN2/c10-5-1-2-6-7(3-5)9(11)13-4-8(6)12/h1-4H,12H2
InChIKeyBPWHDPMRWHIRTH-UHFFFAOYSA-N
XLogP3.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-chloroisoquinolin-4-amine?
The IUPAC name of 7-bromo-1-chloroisoquinolin-4-amine (CID 84709185) is 7-bromo-1-chloroisoquinolin-4-amine.
What is the SMILES notation for 7-bromo-1-chloroisoquinolin-4-amine?
The canonical SMILES for 7-bromo-1-chloroisoquinolin-4-amine is Nc1cnc(Cl)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-1-chloroisoquinolin-4-amine?
The InChIKey is BPWHDPMRWHIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2/c10-5-1-2-6-7(3-5)9(11)13-4-8(6)12/h1-4H,12H2.
What are the key properties of 7-bromo-1-chloroisoquinolin-4-amine?
7-bromo-1-chloroisoquinolin-4-amine has a molecular weight of 257.52 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-chloroisoquinolin-4-amine is sourced from PubChem (CID 84709185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).