3-Bromo-1H-indole-6-carbaldehyde

C₉H₆BrNO — CID 74787786

About 3-Bromo-1H-indole-6-carbaldehyde

3-Bromo-1H-indole-6-carbaldehyde (PubChem CID 74787786) has the molecular formula C₉H₆BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 3-bromo-1H-indole-6-carbaldehyde.

Molecular Properties

• Compound Name: 3-Bromo-1H-indole-6-carbaldehyde
• PubChem CID: 74787786
• Molecular Formula: C₉H₆BrNO
• Molecular Weight: 224.06 g/mol
• Exact Mass: 222.96
• IUPAC Name: 3-bromo-1H-indole-6-carbaldehyde
• SMILES: O=Cc1ccc2c(Br)c[nH]c2c1
• InChI: InChI=1S/C9H6BrNO/c10-8-4-11-9-3-6(5-12)1-2-7(8)9/h1-5,11H
• InChIKey: JUBYDSVZRYKBTH-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 32.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.06
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Bromo-1H-indole-6-carbaldehyde?

The IUPAC name of 3-Bromo-1H-indole-6-carbaldehyde (CID 74787786) is 3-bromo-1H-indole-6-carbaldehyde.

What is the SMILES notation for 3-Bromo-1H-indole-6-carbaldehyde?

The canonical SMILES for 3-Bromo-1H-indole-6-carbaldehyde is O=Cc1ccc2c(Br)c[nH]c2c1.

What is the InChIKey of 3-Bromo-1H-indole-6-carbaldehyde?

The InChIKey is JUBYDSVZRYKBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-4-11-9-3-6(5-12)1-2-7(8)9/h1-5,11H.

What are the key properties of 3-Bromo-1H-indole-6-carbaldehyde?

3-Bromo-1H-indole-6-carbaldehyde has a molecular weight of 224.06 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Bromo-1H-indole-6-carbaldehyde is sourced from PubChem (CID 74787786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 74787786 — identifiers, structure, computed properties (public domain)

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