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

C10H5ClN2O5 — CID 150693049

IUPAC4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN2O5/c11-5-1-2-8(13(16)17)6(3-5)7-4-18-12-9(7)10(14)15/h1-4H,(H,14,15)
InChIKeyJKGZUNZBORZSCS-UHFFFAOYSA-N
MW268.61 g/mol
LogP2.60
Rot. Bonds3

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

4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 150693049) has the molecular formula C10H5ClN2O5 and a molecular weight of 268.61 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID150693049
Molecular FormulaC10H5ClN2O5
Molecular Weight268.61 g/mol
Exact Mass267.99
IUPAC Name4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN2O5/c11-5-1-2-8(13(16)17)6(3-5)7-4-18-12-9(7)10(14)15/h1-4H,(H,14,15)
InChIKeyJKGZUNZBORZSCS-UHFFFAOYSA-N
XLogP2.60
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.61
LogP ≤ 52.60
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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Related Compounds

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1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
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2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581
4-chloro-2-(4-nitrophenyl)benzoic acid
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dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid (CID 150693049) is 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1nocc1-c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is JKGZUNZBORZSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O5/c11-5-1-2-8(13(16)17)6(3-5)7-4-18-12-9(7)10(14)15/h1-4H,(H,14,15).
What are the key properties of 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid?
4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 268.61 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 150693049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).