3-Amino-2-azidobenzoic acid

C₇H₆N₄O₂ — CID 151073041

About 3-Amino-2-azidobenzoic acid

3-Amino-2-azidobenzoic acid (PubChem CID 151073041) has the molecular formula C₇H₆N₄O₂ and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-amino-2-azidobenzoic acid.

Molecular Properties

• Compound Name: 3-Amino-2-azidobenzoic acid
• PubChem CID: 151073041
• Molecular Formula: C₇H₆N₄O₂
• Molecular Weight: 178.15 g/mol
• Exact Mass: 178.05
• IUPAC Name: 3-amino-2-azidobenzoic acid
• SMILES: [N-]=[N+]=Nc1c(N)cccc1C(=O)O
• InChI: InChI=1S/C7H6N4O2/c8-5-3-1-2-4(7(12)13)6(5)10-11-9/h1-3H,8H2,(H,12,13)
• InChIKey: MINKKZWNDUUPHC-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 112.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.15
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-Amino-2-azidobenzoic acid?

The IUPAC name of 3-Amino-2-azidobenzoic acid (CID 151073041) is 3-amino-2-azidobenzoic acid.

What is the SMILES notation for 3-Amino-2-azidobenzoic acid?

The canonical SMILES for 3-Amino-2-azidobenzoic acid is [N-]=[N+]=Nc1c(N)cccc1C(=O)O.

What is the InChIKey of 3-Amino-2-azidobenzoic acid?

The InChIKey is MINKKZWNDUUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-5-3-1-2-4(7(12)13)6(5)10-11-9/h1-3H,8H2,(H,12,13).

What are the key properties of 3-Amino-2-azidobenzoic acid?

3-Amino-2-azidobenzoic acid has a molecular weight of 178.15 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Amino-2-azidobenzoic acid is sourced from PubChem (CID 151073041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151073041 — identifiers, structure, computed properties (public domain)

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