4-Azido-3,5-dimethylbenzaldehyde

C₉H₉N₃O — CID 151104888

About 4-Azido-3,5-dimethylbenzaldehyde

4-Azido-3,5-dimethylbenzaldehyde (PubChem CID 151104888) has the molecular formula C₉H₉N₃O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-azido-3,5-dimethylbenzaldehyde.

Molecular Properties

• Compound Name: 4-Azido-3,5-dimethylbenzaldehyde
• PubChem CID: 151104888
• Molecular Formula: C₉H₉N₃O
• Molecular Weight: 175.19 g/mol
• Exact Mass: 175.07
• IUPAC Name: 4-azido-3,5-dimethylbenzaldehyde
• SMILES: Cc1cc(C=O)cc(C)c1N=[N+]=[N-]
• InChI: InChI=1S/C9H9N3O/c1-6-3-8(5-13)4-7(2)9(6)11-12-10/h3-5H,1-2H3
• InChIKey: MOWYQPUKQOPXBW-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 65.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.19
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-Azido-3,5-dimethylbenzaldehyde?

The IUPAC name of 4-Azido-3,5-dimethylbenzaldehyde (CID 151104888) is 4-azido-3,5-dimethylbenzaldehyde.

What is the SMILES notation for 4-Azido-3,5-dimethylbenzaldehyde?

The canonical SMILES for 4-Azido-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1N=[N+]=[N-].

What is the InChIKey of 4-Azido-3,5-dimethylbenzaldehyde?

The InChIKey is MOWYQPUKQOPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-3-8(5-13)4-7(2)9(6)11-12-10/h3-5H,1-2H3.

What are the key properties of 4-Azido-3,5-dimethylbenzaldehyde?

4-Azido-3,5-dimethylbenzaldehyde has a molecular weight of 175.19 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-Azido-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 151104888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151104888 — identifiers, structure, computed properties (public domain)

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