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

C13H8BrNO5 — CID 61031019

IUPAC4-bromo-2-(2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrNO5/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17)
InChIKeyJXXBDGSRXGVCBQ-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.85
Rot. Bonds4

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

4-bromo-2-(2-nitrophenoxy)benzoic acid (PubChem CID 61031019) has the molecular formula C13H8BrNO5 and a molecular weight of 338.11 g/mol. Its IUPAC name is 4-bromo-2-(2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-nitrophenoxy)benzoic acid
PubChem CID61031019
Molecular FormulaC13H8BrNO5
Molecular Weight338.11 g/mol
Exact Mass336.96
IUPAC Name4-bromo-2-(2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrNO5/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17)
InChIKeyJXXBDGSRXGVCBQ-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

4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
2-(2-nitrophenoxy)benzoic acid
CID 19922477
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
CID 103519765
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715
3-bromo-5-(2-nitrophenoxy)benzoic acid
CID 102823646
4-bromo-2-(2-bromo-3-nitrophenoxy)benzenecarboximidamide
CID 114904941

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-nitrophenoxy)benzoic acid (CID 61031019) is 4-bromo-2-(2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Br)cc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(2-nitrophenoxy)benzoic acid?
The InChIKey is JXXBDGSRXGVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO5/c14-8-5-6-9(13(16)17)12(7-8)20-11-4-2-1-3-10(11)15(18)19/h1-7H,(H,16,17).
What are the key properties of 4-bromo-2-(2-nitrophenoxy)benzoic acid?
4-bromo-2-(2-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 4-bromo-2-(2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).