2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde

C₉H₆BrNO₂ — CID 118831518

About 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde

2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde (PubChem CID 118831518) has the molecular formula C₉H₆BrNO₂ and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde
• PubChem CID: 118831518
• Molecular Formula: C₉H₆BrNO₂
• Molecular Weight: 240.06 g/mol
• Exact Mass: 238.96
• IUPAC Name: 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde
• SMILES: O=Cc1ccc2oc(CBr)nc2c1
• InChI: InChI=1S/C9H6BrNO2/c10-4-9-11-7-3-6(5-12)1-2-8(7)13-9/h1-3,5H,4H2
• InChIKey: FOGJJNMIRGTKTN-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.06
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde?

The IUPAC name of 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde (CID 118831518) is 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde?

The canonical SMILES for 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde is O=Cc1ccc2oc(CBr)nc2c1.

What is the InChIKey of 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde?

The InChIKey is FOGJJNMIRGTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-4-9-11-7-3-6(5-12)1-2-8(7)13-9/h1-3,5H,4H2.

What are the key properties of 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde?

2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 240.06 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 118831518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118831518 — identifiers, structure, computed properties (public domain)

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