1-bromoisoquinolin-6-amine

C9H7BrN2 — CID 150153113

IUPAC1-bromoisoquinolin-6-amine
SMILESNc1ccc2c(Br)nccc2c1
InChIInChI=1S/C9H7BrN2/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H,11H2
InChIKeyFFRBMDVLBWMBFK-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.58
Rot. Bonds

About 1-bromoisoquinolin-6-amine

1-bromoisoquinolin-6-amine (PubChem CID 150153113) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 1-bromoisoquinolin-6-amine.

Molecular Properties

Compound Name1-bromoisoquinolin-6-amine
PubChem CID150153113
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name1-bromoisoquinolin-6-amine
SMILESNc1ccc2c(Br)nccc2c1
InChIInChI=1S/C9H7BrN2/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H,11H2
InChIKeyFFRBMDVLBWMBFK-UHFFFAOYSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromoisoquinolin-6-amine 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 1-bromoisoquinolin-6-amine?
The IUPAC name of 1-bromoisoquinolin-6-amine (CID 150153113) is 1-bromoisoquinolin-6-amine.
What is the SMILES notation for 1-bromoisoquinolin-6-amine?
The canonical SMILES for 1-bromoisoquinolin-6-amine is Nc1ccc2c(Br)nccc2c1.
What is the InChIKey of 1-bromoisoquinolin-6-amine?
The InChIKey is FFRBMDVLBWMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H,11H2.
What are the key properties of 1-bromoisoquinolin-6-amine?
1-bromoisoquinolin-6-amine has a molecular weight of 223.07 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoisoquinolin-6-amine is sourced from PubChem (CID 150153113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).