2-(4-azidophenyl)-2-oxoacetic acid

C8H5N3O3 — CID 86766295

IUPAC2-(4-azidophenyl)-2-oxoacetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C8H5N3O3/c9-11-10-6-3-1-5(2-4-6)7(12)8(13)14/h1-4H,(H,13,14)
InChIKeyAMKZDYAELOCERV-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.90
Rot. Bonds3

About 2-(4-azidophenyl)-2-oxoacetic acid

2-(4-azidophenyl)-2-oxoacetic acid (PubChem CID 86766295) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 2-(4-azidophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-azidophenyl)-2-oxoacetic acid
PubChem CID86766295
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name2-(4-azidophenyl)-2-oxoacetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C8H5N3O3/c9-11-10-6-3-1-5(2-4-6)7(12)8(13)14/h1-4H,(H,13,14)
InChIKeyAMKZDYAELOCERV-UHFFFAOYSA-N
XLogP1.90
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
CID 89499579
4-azidobenzoic acid;pyrrolidine-2,5-dione
CID 19083385
(Z)-1,3-bis(4-azidophenyl)prop-2-en-1-one
CID 91521628
4-azido-N-ethyl-N-methylbenzamide
CID 150089874
CID 158206097
CID 158206097
4-azido-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 122365448
N-(4-azidophenyl)acetamide
CID 4315161
4-[(4-azidobenzoyl)amino]benzamide
CID 169326653
2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
CID 171737097
1-azido-4-(3-methylbut-1-en-2-yl)benzene
CID 118074417
(4-azidophenyl)arsonic acid
CID 3246304

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-azidophenyl)-2-oxoacetic acid (CID 86766295) is 2-(4-azidophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-azidophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-azidophenyl)-2-oxoacetic acid is [N-]=[N+]=Nc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-azidophenyl)-2-oxoacetic acid?
The InChIKey is AMKZDYAELOCERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c9-11-10-6-3-1-5(2-4-6)7(12)8(13)14/h1-4H,(H,13,14).
What are the key properties of 2-(4-azidophenyl)-2-oxoacetic acid?
2-(4-azidophenyl)-2-oxoacetic acid has a molecular weight of 191.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidophenyl)-2-oxoacetic acid is sourced from PubChem (CID 86766295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).