5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid

C13H7BrFNO5 — CID 104629521

IUPAC5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(15)6-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyQMWNAPWXEWYFRR-UHFFFAOYSA-N
MW356.10 g/mol
LogP3.99
Rot. Bonds4

About 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid

5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid (PubChem CID 104629521) has the molecular formula C13H7BrFNO5 and a molecular weight of 356.10 g/mol. Its IUPAC name is 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
PubChem CID104629521
Molecular FormulaC13H7BrFNO5
Molecular Weight356.10 g/mol
Exact Mass354.95
IUPAC Name5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(15)6-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyQMWNAPWXEWYFRR-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

2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670
1-[5-bromo-2-(bromomethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 107088360
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid (CID 104629521) is 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid is O=C(O)c1cc(Br)ccc1Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid?
The InChIKey is QMWNAPWXEWYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(15)6-10(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid?
5-bromo-2-(4-fluoro-2-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-(4-fluoro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104629521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).