5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid

C12H11BrFNO6 — CID 103483117

IUPAC5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(F)c(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H11BrFNO6/c13-7-3-9(15(18)19)11(4-8(7)14)20-5-6-1-2-10(21-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17)
InChIKeyLRVYLCGMMGWCFX-UHFFFAOYSA-N
MW364.12 g/mol
LogP2.51
Rot. Bonds5

About 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid

5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 103483117) has the molecular formula C12H11BrFNO6 and a molecular weight of 364.12 g/mol. Its IUPAC name is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID103483117
Molecular FormulaC12H11BrFNO6
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(F)c(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H11BrFNO6/c13-7-3-9(15(18)19)11(4-8(7)14)20-5-6-1-2-10(21-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17)
InChIKeyLRVYLCGMMGWCFX-UHFFFAOYSA-N
XLogP2.51
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 52.51
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 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid (CID 103483117) is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2cc(F)c(Br)cc2[N+](=O)[O-])O1.
What is the InChIKey of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is LRVYLCGMMGWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO6/c13-7-3-9(15(18)19)11(4-8(7)14)20-5-6-1-2-10(21-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17).
What are the key properties of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 364.12 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103483117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).