3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid

C12H7BrN2O5 — CID 82781366

IUPAC3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)c1
InChIInChI=1S/C12H7BrN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17)
InChIKeyVRMPMABDBMOYIR-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.24
Rot. Bonds4

About 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid

3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid (PubChem CID 82781366) has the molecular formula C12H7BrN2O5 and a molecular weight of 339.10 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
PubChem CID82781366
Molecular FormulaC12H7BrN2O5
Molecular Weight339.10 g/mol
Exact Mass337.95
IUPAC Name3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)c1
InChIInChI=1S/C12H7BrN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17)
InChIKeyVRMPMABDBMOYIR-UHFFFAOYSA-N
XLogP3.24
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
6-[(5-bromo-3-pyridinyl)oxy]-3-nitropyridin-2-amine
CID 79827977
3-bromo-5-(2-nitrophenoxy)benzoic acid
CID 102823646
5-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63850359
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-bromo-5-[(5-bromo-3-pyridinyl)oxy]benzoic acid
CID 102823683
3-bromo-5-(4-methoxy-3-nitrophenoxy)pyridine
CID 103201647
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
methyl 6-[(5-bromo-3-pyridinyl)oxy]-5-nitropyridine-2-carboxylate
CID 114403292

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid (CID 82781366) is 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Br)c2)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The InChIKey is VRMPMABDBMOYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17).
What are the key properties of 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid?
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid has a molecular weight of 339.10 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 82781366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).