3-bromo-1H-indole-6-carbaldehyde

C9H6BrNO — CID 74787786

IUPAC3-bromo-1H-indole-6-carbaldehyde
SMILESO=Cc1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C9H6BrNO/c10-8-4-11-9-3-6(5-12)1-2-7(8)9/h1-5,11H
InChIKeyJUBYDSVZRYKBTH-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.74
Rot. Bonds1

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 Name3-bromo-1H-indole-6-carbaldehyde
PubChem CID74787786
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name3-bromo-1H-indole-6-carbaldehyde
SMILESO=Cc1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C9H6BrNO/c10-8-4-11-9-3-6(5-12)1-2-7(8)9/h1-5,11H
InChIKeyJUBYDSVZRYKBTH-UHFFFAOYSA-N
XLogP2.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).