4-(2-azidoethyl)benzoic acid

C9H9N3O2 — CID 19809169

IUPAC4-(2-azidoethyl)benzoic acid
SMILES[N-]=[N+]=NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9N3O2/c10-12-11-6-5-7-1-3-8(4-2-7)9(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyDACAHPMWSDRMFE-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.24
Rot. Bonds4

About 4-(2-azidoethyl)benzoic acid

4-(2-azidoethyl)benzoic acid (PubChem CID 19809169) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(2-azidoethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-azidoethyl)benzoic acid
PubChem CID19809169
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-(2-azidoethyl)benzoic acid
SMILES[N-]=[N+]=NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9N3O2/c10-12-11-6-5-7-1-3-8(4-2-7)9(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyDACAHPMWSDRMFE-UHFFFAOYSA-N
XLogP2.24
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.24
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-(2-azidoethyl)benzoic acid?
The IUPAC name of 4-(2-azidoethyl)benzoic acid (CID 19809169) is 4-(2-azidoethyl)benzoic acid.
What is the SMILES notation for 4-(2-azidoethyl)benzoic acid?
The canonical SMILES for 4-(2-azidoethyl)benzoic acid is [N-]=[N+]=NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-azidoethyl)benzoic acid?
The InChIKey is DACAHPMWSDRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-12-11-6-5-7-1-3-8(4-2-7)9(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of 4-(2-azidoethyl)benzoic acid?
4-(2-azidoethyl)benzoic acid has a molecular weight of 191.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)benzoic acid is sourced from PubChem (CID 19809169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).