5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid

C10H6N2O5 — CID 2771351

IUPAC5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKeyGBRSPKXOFRTAHS-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.95
Rot. Bonds3

About 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid

5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 2771351) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID2771351
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Name5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKeyGBRSPKXOFRTAHS-UHFFFAOYSA-N
XLogP1.95
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid (CID 2771351) is 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is GBRSPKXOFRTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14).
What are the key properties of 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 234.17 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 2771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).