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

C13H8BrNO5 — CID 103588474

IUPAC2-(3-bromo-5-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-8-5-9(15(18)19)7-10(6-8)20-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyJQEPGRHNKBFXMR-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.85
Rot. Bonds4

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

2-(3-bromo-5-nitrophenoxy)benzoic acid (PubChem CID 103588474) has the molecular formula C13H8BrNO5 and a molecular weight of 338.11 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenoxy)benzoic acid
PubChem CID103588474
Molecular FormulaC13H8BrNO5
Molecular Weight338.11 g/mol
Exact Mass336.96
IUPAC Name2-(3-bromo-5-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrNO5/c14-8-5-9(15(18)19)7-10(6-8)20-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyJQEPGRHNKBFXMR-UHFFFAOYSA-N
XLogP3.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 53.85
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-(4-nitrophenoxy)benzoic acid
CID 139059188
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
3-bromo-5-(2-nitrophenoxy)benzoic acid
CID 102823646
5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 103588848
2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
CID 103588737
2-(2-nitrophenoxy)benzoic acid
CID 19922477
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenoxy)benzoic acid?
The IUPAC name of 2-(3-bromo-5-nitrophenoxy)benzoic acid (CID 103588474) is 2-(3-bromo-5-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-(3-bromo-5-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-(3-bromo-5-nitrophenoxy)benzoic acid is O=C(O)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-bromo-5-nitrophenoxy)benzoic acid?
The InChIKey is JQEPGRHNKBFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO5/c14-8-5-9(15(18)19)7-10(6-8)20-12-4-2-1-3-11(12)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(3-bromo-5-nitrophenoxy)benzoic acid?
2-(3-bromo-5-nitrophenoxy)benzoic acid has a molecular weight of 338.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitrophenoxy)benzoic acid is sourced from PubChem (CID 103588474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).