3-amino-5-azidobenzoic acid

C7H6N4O2 — CID 102105505

IUPAC3-amino-5-azidobenzoic acid
SMILES[N-]=[N+]=Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H6N4O2/c8-5-1-4(7(12)13)2-6(3-5)10-11-9/h1-3H,8H2,(H,12,13)
InChIKeyRGZYYVMADHTJJW-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.91
Rot. Bonds2

About 3-amino-5-azidobenzoic acid

3-amino-5-azidobenzoic acid (PubChem CID 102105505) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 3-amino-5-azidobenzoic acid.

Molecular Properties

Compound Name3-amino-5-azidobenzoic acid
PubChem CID102105505
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name3-amino-5-azidobenzoic acid
SMILES[N-]=[N+]=Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H6N4O2/c8-5-1-4(7(12)13)2-6(3-5)10-11-9/h1-3H,8H2,(H,12,13)
InChIKeyRGZYYVMADHTJJW-UHFFFAOYSA-N
XLogP1.91
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-azidobenzoic acid?
The IUPAC name of 3-amino-5-azidobenzoic acid (CID 102105505) is 3-amino-5-azidobenzoic acid.
What is the SMILES notation for 3-amino-5-azidobenzoic acid?
The canonical SMILES for 3-amino-5-azidobenzoic acid is [N-]=[N+]=Nc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-azidobenzoic acid?
The InChIKey is RGZYYVMADHTJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-5-1-4(7(12)13)2-6(3-5)10-11-9/h1-3H,8H2,(H,12,13).
What are the key properties of 3-amino-5-azidobenzoic acid?
3-amino-5-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-5-azidobenzoic acid is sourced from PubChem (CID 102105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).