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

C12H8F2N2O5 — CID 104842474

IUPAC2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(F)c(F)cc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C12H8F2N2O5/c1-2-8-10(12(17)18)21-11(15-8)5-3-6(13)7(14)4-9(5)16(19)20/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIARGGLRQAMHIOT-UHFFFAOYSA-N
MW298.20 g/mol
LogP2.79
Rot. Bonds4

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

2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842474) has the molecular formula C12H8F2N2O5 and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842474
Molecular FormulaC12H8F2N2O5
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(F)c(F)cc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C12H8F2N2O5/c1-2-8-10(12(17)18)21-11(15-8)5-3-6(13)7(14)4-9(5)16(19)20/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIARGGLRQAMHIOT-UHFFFAOYSA-N
XLogP2.79
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.79
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

2-(2,5-difluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459766
2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842442
2-(4,5-difluoro-2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62235219
2-(2-chloro-3-fluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459765
4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373878
4-ethyl-2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxylic acid
CID 102811496
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459772
4-ethyl-2-naphthalen-1-yl-1,3-oxazole-5-carboxylic acid
CID 104842342
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771632
2-(2,3-dichlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842536
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374746

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842474) is 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2cc(F)c(F)cc2[N+](=O)[O-])oc1C(=O)O.
What is the InChIKey of 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is IARGGLRQAMHIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O5/c1-2-8-10(12(17)18)21-11(15-8)5-3-6(13)7(14)4-9(5)16(19)20/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 298.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).