2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid

C9H6FNO6 — CID 18452147

IUPAC2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
SMILESO=Cc1cc(F)c(OCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FNO6/c10-6-1-5(3-12)2-7(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)
InChIKeyPELAPCFNQOVMNV-UHFFFAOYSA-N
MW243.15 g/mol
LogP1.01
Rot. Bonds5

About 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid

2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid (PubChem CID 18452147) has the molecular formula C9H6FNO6 and a molecular weight of 243.15 g/mol. Its IUPAC name is 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
PubChem CID18452147
Molecular FormulaC9H6FNO6
Molecular Weight243.15 g/mol
Exact Mass243.02
IUPAC Name2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid
SMILESO=Cc1cc(F)c(OCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FNO6/c10-6-1-5(3-12)2-7(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)
InChIKeyPELAPCFNQOVMNV-UHFFFAOYSA-N
XLogP1.01
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
CID 171015734
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783
methyl 2-(2,6-difluoro-4-formylphenoxy)acetate
CID 79891826
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
4-(2-chloroprop-2-enoxy)-3,5-difluorobenzaldehyde
CID 79892297
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid?
The IUPAC name of 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid (CID 18452147) is 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid?
The canonical SMILES for 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid is O=Cc1cc(F)c(OCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid?
The InChIKey is PELAPCFNQOVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO6/c10-6-1-5(3-12)2-7(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid?
2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid has a molecular weight of 243.15 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-formyl-6-nitrophenoxy)acetic acid is sourced from PubChem (CID 18452147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).