5-bromoisoquinoline-8-carbaldehyde

C10H6BrNO — CID 58488146

IUPAC5-bromoisoquinoline-8-carbaldehyde
SMILESO=Cc1ccc(Br)c2ccncc12
InChIInChI=1S/C10H6BrNO/c11-10-2-1-7(6-13)9-5-12-4-3-8(9)10/h1-6H
InChIKeyGCNVQSHOIPAVTD-UHFFFAOYSA-N
MW236.07 g/mol
LogP2.81
Rot. Bonds1

About 5-bromoisoquinoline-8-carbaldehyde

5-bromoisoquinoline-8-carbaldehyde (PubChem CID 58488146) has the molecular formula C10H6BrNO and a molecular weight of 236.07 g/mol. Its IUPAC name is 5-bromoisoquinoline-8-carbaldehyde.

Molecular Properties

Compound Name5-bromoisoquinoline-8-carbaldehyde
PubChem CID58488146
Molecular FormulaC10H6BrNO
Molecular Weight236.07 g/mol
Exact Mass234.96
IUPAC Name5-bromoisoquinoline-8-carbaldehyde
SMILESO=Cc1ccc(Br)c2ccncc12
InChIInChI=1S/C10H6BrNO/c11-10-2-1-7(6-13)9-5-12-4-3-8(9)10/h1-6H
InChIKeyGCNVQSHOIPAVTD-UHFFFAOYSA-N
XLogP2.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline-8-carbaldehyde?
The IUPAC name of 5-bromoisoquinoline-8-carbaldehyde (CID 58488146) is 5-bromoisoquinoline-8-carbaldehyde.
What is the SMILES notation for 5-bromoisoquinoline-8-carbaldehyde?
The canonical SMILES for 5-bromoisoquinoline-8-carbaldehyde is O=Cc1ccc(Br)c2ccncc12.
What is the InChIKey of 5-bromoisoquinoline-8-carbaldehyde?
The InChIKey is GCNVQSHOIPAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO/c11-10-2-1-7(6-13)9-5-12-4-3-8(9)10/h1-6H.
What are the key properties of 5-bromoisoquinoline-8-carbaldehyde?
5-bromoisoquinoline-8-carbaldehyde has a molecular weight of 236.07 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline-8-carbaldehyde is sourced from PubChem (CID 58488146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).