1,4-dibromoisoquinoline

C9H5Br2N — CID 640981

IUPAC1,4-dibromoisoquinoline
SMILESBrc1cnc(Br)c2ccccc12
InChIInChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKeyKXAHDPKQOFASEB-UHFFFAOYSA-N
MW286.95 g/mol
LogP3.76
Rot. Bonds

About 1,4-dibromoisoquinoline

1,4-dibromoisoquinoline (PubChem CID 640981) has the molecular formula C9H5Br2N and a molecular weight of 286.95 g/mol. Its IUPAC name is 1,4-dibromoisoquinoline.

Molecular Properties

Compound Name1,4-dibromoisoquinoline
PubChem CID640981
Molecular FormulaC9H5Br2N
Molecular Weight286.95 g/mol
Exact Mass284.88
IUPAC Name1,4-dibromoisoquinoline
SMILESBrc1cnc(Br)c2ccccc12
InChIInChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKeyKXAHDPKQOFASEB-UHFFFAOYSA-N
XLogP3.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,4-dibromoisoquinoline?
The IUPAC name of 1,4-dibromoisoquinoline (CID 640981) is 1,4-dibromoisoquinoline.
What is the SMILES notation for 1,4-dibromoisoquinoline?
The canonical SMILES for 1,4-dibromoisoquinoline is Brc1cnc(Br)c2ccccc12.
What is the InChIKey of 1,4-dibromoisoquinoline?
The InChIKey is KXAHDPKQOFASEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 1,4-dibromoisoquinoline?
1,4-dibromoisoquinoline has a molecular weight of 286.95 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromoisoquinoline is sourced from PubChem (CID 640981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).