2-acetyloxy-3-azidobenzoic acid

C9H7N3O4 — CID 150400967

IUPAC2-acetyloxy-3-azidobenzoic acid
SMILESCC(=O)Oc1c(N=[N+]=[N-])cccc1C(=O)O
InChIInChI=1S/C9H7N3O4/c1-5(13)16-8-6(9(14)15)3-2-4-7(8)11-12-10/h2-4H,1H3,(H,14,15)
InChIKeyHDTOBOBONJVICA-UHFFFAOYSA-N
MW221.17 g/mol
LogP2.25
Rot. Bonds3

About 2-acetyloxy-3-azidobenzoic acid

2-acetyloxy-3-azidobenzoic acid (PubChem CID 150400967) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-acetyloxy-3-azidobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-azidobenzoic acid
PubChem CID150400967
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name2-acetyloxy-3-azidobenzoic acid
SMILESCC(=O)Oc1c(N=[N+]=[N-])cccc1C(=O)O
InChIInChI=1S/C9H7N3O4/c1-5(13)16-8-6(9(14)15)3-2-4-7(8)11-12-10/h2-4H,1H3,(H,14,15)
InChIKeyHDTOBOBONJVICA-UHFFFAOYSA-N
XLogP2.25
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-acetyloxybenzoic acid
CID 18432402
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
2-acetyloxy-3-(1-aminopropyl)benzoic acid
CID 68635427
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
CID 67770189
CID 67770189
3-amino-2-azidobenzoic acid
CID 151073041
(3-azido-4-fluorophenyl) acetate
CID 152536119
3-azido-2-(2-oxo-1,2-diphenylethyl)benzoic acid
CID 150530544
5-azidoquinoline-3-carboxylic acid
CID 169326504
2-azido-N-(2-azidobenzoyl)benzamide
CID 15319919
3-acetyloxy-2-methylbenzoic acid
CID 3798557

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-azidobenzoic acid?
The IUPAC name of 2-acetyloxy-3-azidobenzoic acid (CID 150400967) is 2-acetyloxy-3-azidobenzoic acid.
What is the SMILES notation for 2-acetyloxy-3-azidobenzoic acid?
The canonical SMILES for 2-acetyloxy-3-azidobenzoic acid is CC(=O)Oc1c(N=[N+]=[N-])cccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-3-azidobenzoic acid?
The InChIKey is HDTOBOBONJVICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-5(13)16-8-6(9(14)15)3-2-4-7(8)11-12-10/h2-4H,1H3,(H,14,15).
What are the key properties of 2-acetyloxy-3-azidobenzoic acid?
2-acetyloxy-3-azidobenzoic acid has a molecular weight of 221.17 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-azidobenzoic acid is sourced from PubChem (CID 150400967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).