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

C10H8N2O5 — CID 57122266

IUPAC3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C10H8N2O5/c13-10(14)9-5-8(11-17-9)6-2-1-3-7(4-6)12(15)16/h1-5,9,11H,(H,13,14)
InChIKeyUIGXMZUOCNHJLK-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.92
Rot. Bonds3

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

3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 57122266) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID57122266
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C10H8N2O5/c13-10(14)9-5-8(11-17-9)6-2-1-3-7(4-6)12(15)16/h1-5,9,11H,(H,13,14)
InChIKeyUIGXMZUOCNHJLK-UHFFFAOYSA-N
XLogP0.92
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 57122266) is 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1C=C(c2cccc([N+](=O)[O-])c2)NO1.
What is the InChIKey of 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is UIGXMZUOCNHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-10(14)9-5-8(11-17-9)6-2-1-3-7(4-6)12(15)16/h1-5,9,11H,(H,13,14).
What are the key properties of 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57122266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).