4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid

C13H12N2O5 — CID 104842432

IUPAC4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2c(C)cccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-3-8-11(13(16)17)20-12(14-8)10-7(2)5-4-6-9(10)15(18)19/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUXUUZKDTLAYWRH-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.82
Rot. Bonds4

About 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid

4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 104842432) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID104842432
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2c(C)cccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-3-8-11(13(16)17)20-12(14-8)10-7(2)5-4-6-9(10)15(18)19/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyUXUUZKDTLAYWRH-UHFFFAOYSA-N
XLogP2.82
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.82
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

4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid
CID 4176428
2-(3-Fluorophenyl)-4-methyloxazole-5-carboxylic acid
CID 65712640
2-(4-Fluorophenyl)-4-methyloxazole-5-carboxylic acid
CID 65712249
2-(2-Fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 69061747
2-(4-Fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 69065396
2-(2,6-difluorophenyl)-4-[(2E,4E)-5-methoxyhexa-2,4-dien-2-yl]-1,3-oxazole-5-carboxylic acid
CID 143993479
Ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
Ethyl 4-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 138975099
Ethyl 2-(2-iodophenyl)-4-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 177855341
2-(4,5-Difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62232829
2-(5-Fluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233541
2-(2-Fluoro-4-nitrophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 65709819

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid (CID 104842432) is 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2c(C)cccc2[N+](=O)[O-])oc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is UXUUZKDTLAYWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-8-11(13(16)17)20-12(14-8)10-7(2)5-4-6-9(10)15(18)19/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).