1,8-dibromoisoquinolin-3-amine

C9H6Br2N2 — CID 121228800

IUPAC1,8-dibromoisoquinolin-3-amine
SMILESNc1cc2cccc(Br)c2c(Br)n1
InChIInChI=1S/C9H6Br2N2/c10-6-3-1-2-5-4-7(12)13-9(11)8(5)6/h1-4H,(H2,12,13)
InChIKeyGJBWDOVDZZZIDI-UHFFFAOYSA-N
MW301.97 g/mol
LogP3.34
Rot. Bonds

About 1,8-dibromoisoquinolin-3-amine

1,8-dibromoisoquinolin-3-amine (PubChem CID 121228800) has the molecular formula C9H6Br2N2 and a molecular weight of 301.97 g/mol. Its IUPAC name is 1,8-dibromoisoquinolin-3-amine.

Molecular Properties

Compound Name1,8-dibromoisoquinolin-3-amine
PubChem CID121228800
Molecular FormulaC9H6Br2N2
Molecular Weight301.97 g/mol
Exact Mass299.89
IUPAC Name1,8-dibromoisoquinolin-3-amine
SMILESNc1cc2cccc(Br)c2c(Br)n1
InChIInChI=1S/C9H6Br2N2/c10-6-3-1-2-5-4-7(12)13-9(11)8(5)6/h1-4H,(H2,12,13)
InChIKeyGJBWDOVDZZZIDI-UHFFFAOYSA-N
XLogP3.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.97
LogP ≤ 53.34
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 1,8-dibromoisoquinolin-3-amine?
The IUPAC name of 1,8-dibromoisoquinolin-3-amine (CID 121228800) is 1,8-dibromoisoquinolin-3-amine.
What is the SMILES notation for 1,8-dibromoisoquinolin-3-amine?
The canonical SMILES for 1,8-dibromoisoquinolin-3-amine is Nc1cc2cccc(Br)c2c(Br)n1.
What is the InChIKey of 1,8-dibromoisoquinolin-3-amine?
The InChIKey is GJBWDOVDZZZIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N2/c10-6-3-1-2-5-4-7(12)13-9(11)8(5)6/h1-4H,(H2,12,13).
What are the key properties of 1,8-dibromoisoquinolin-3-amine?
1,8-dibromoisoquinolin-3-amine has a molecular weight of 301.97 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromoisoquinolin-3-amine is sourced from PubChem (CID 121228800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).