5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid

C13H7BrFNO5 — CID 104629583

IUPAC5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BrFNO5/c14-7-1-2-12(11(3-7)13(17)18)21-10-5-8(15)4-9(6-10)16(19)20/h1-6H,(H,17,18)
InChIKeyTZSXJBYHDSXDHZ-UHFFFAOYSA-N
MW356.10 g/mol
LogP3.99
Rot. Bonds4

About 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid

5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid (PubChem CID 104629583) has the molecular formula C13H7BrFNO5 and a molecular weight of 356.10 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
PubChem CID104629583
Molecular FormulaC13H7BrFNO5
Molecular Weight356.10 g/mol
Exact Mass354.95
IUPAC Name5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7BrFNO5/c14-7-1-2-12(11(3-7)13(17)18)21-10-5-8(15)4-9(6-10)16(19)20/h1-6H,(H,17,18)
InChIKeyTZSXJBYHDSXDHZ-UHFFFAOYSA-N
XLogP3.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.10
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 61396053
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
CID 81314087
2-bromo-4-chloro-1-(3-fluoro-5-nitrophenoxy)benzene
CID 80752387
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid (CID 104629583) is 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid is O=C(O)c1cc(Br)ccc1Oc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid?
The InChIKey is TZSXJBYHDSXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO5/c14-7-1-2-12(11(3-7)13(17)18)21-10-5-8(15)4-9(6-10)16(19)20/h1-6H,(H,17,18).
What are the key properties of 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid?
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid has a molecular weight of 356.10 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104629583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).