5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid

C13H10FNO6 — CID 104831546

IUPAC5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid
SMILESCC(Oc1c(F)cccc1[N+](=O)[O-])c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10FNO6/c1-7(10-5-6-11(21-10)13(16)17)20-12-8(14)3-2-4-9(12)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeySSPLCTZZJLRILQ-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.17
Rot. Bonds5

About 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid

5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 104831546) has the molecular formula C13H10FNO6 and a molecular weight of 295.22 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid
PubChem CID104831546
Molecular FormulaC13H10FNO6
Molecular Weight295.22 g/mol
Exact Mass295.05
IUPAC Name5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid
SMILESCC(Oc1c(F)cccc1[N+](=O)[O-])c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10FNO6/c1-7(10-5-6-11(21-10)13(16)17)20-12-8(14)3-2-4-9(12)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeySSPLCTZZJLRILQ-UHFFFAOYSA-N
XLogP3.17
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.17
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-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate
CID 79085289
5-[1-(4-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 20993514
5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808
2-(2-fluoro-6-nitrophenoxy)pentanehydrazide
CID 104832467
2-fluoro-6-nitrobenzoic acid
CID 603758
2-(2-fluoro-6-nitrophenoxy)butanenitrile
CID 104831722
1-[4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831899
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
3-(2-fluoro-6-nitrophenoxy)pyridazine-4-carboxylic acid
CID 104832433
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid (CID 104831546) is 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid is CC(Oc1c(F)cccc1[N+](=O)[O-])c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is SSPLCTZZJLRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO6/c1-7(10-5-6-11(21-10)13(16)17)20-12-8(14)3-2-4-9(12)15(18)19/h2-7H,1H3,(H,16,17).
What are the key properties of 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 295.22 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 104831546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).