4-azidobenzoic acid

C7H5N3O2 — CID 3034184

IUPAC4-azidobenzoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
InChIKeyPQXPAFTXDVNANI-UHFFFAOYSA-N
MW163.14 g/mol
LogP2.33
Rot. Bonds2

About 4-azidobenzoic acid

4-azidobenzoic acid (PubChem CID 3034184) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 4-azidobenzoic acid.

Molecular Properties

Compound Name4-azidobenzoic acid
PubChem CID3034184
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name4-azidobenzoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
InChIKeyPQXPAFTXDVNANI-UHFFFAOYSA-N
XLogP2.33
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 4-azidobenzoic acid?
The IUPAC name of 4-azidobenzoic acid (CID 3034184) is 4-azidobenzoic acid.
What is the SMILES notation for 4-azidobenzoic acid?
The canonical SMILES for 4-azidobenzoic acid is [N-]=[N+]=Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-azidobenzoic acid?
The InChIKey is PQXPAFTXDVNANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12).
What are the key properties of 4-azidobenzoic acid?
4-azidobenzoic acid has a molecular weight of 163.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobenzoic acid is sourced from PubChem (CID 3034184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).