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

C11H6F2N2O5 — CID 62232829

IUPAC2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2cc(F)c(F)cc2[N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C11H6F2N2O5/c1-4-9(11(16)17)14-10(20-4)5-2-6(12)7(13)3-8(5)15(18)19/h2-3H,1H3,(H,16,17)
InChIKeyDVXKSOSGDGARHU-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.53
Rot. Bonds3

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

2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 62232829) has the molecular formula C11H6F2N2O5 and a molecular weight of 284.17 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID62232829
Molecular FormulaC11H6F2N2O5
Molecular Weight284.17 g/mol
Exact Mass284.02
IUPAC Name2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(-c2cc(F)c(F)cc2[N+](=O)[O-])nc1C(=O)O
InChIInChI=1S/C11H6F2N2O5/c1-4-9(11(16)17)14-10(20-4)5-2-6(12)7(13)3-8(5)15(18)19/h2-3H,1H3,(H,16,17)
InChIKeyDVXKSOSGDGARHU-UHFFFAOYSA-N
XLogP2.53
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.53
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 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid (CID 62232829) is 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid is Cc1oc(-c2cc(F)c(F)cc2[N+](=O)[O-])nc1C(=O)O.
What is the InChIKey of 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is DVXKSOSGDGARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O5/c1-4-9(11(16)17)14-10(20-4)5-2-6(12)7(13)3-8(5)15(18)19/h2-3H,1H3,(H,16,17).
What are the key properties of 2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid?
2-(4,5-difluoro-2-nitrophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 284.17 g/mol, XLogP of 2.53, 3 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)-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 62232829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).