2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid

C12H7BrN2O5 — CID 65431452

IUPAC2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7BrN2O5/c13-8-1-2-10(9(6-8)15(18)19)20-11-5-7(12(16)17)3-4-14-11/h1-6H,(H,16,17)
InChIKeyJBNDAHQVSHEDLP-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid

2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid (PubChem CID 65431452) has the molecular formula C12H7BrN2O5 and a molecular weight of 339.10 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
PubChem CID65431452
Molecular FormulaC12H7BrN2O5
Molecular Weight339.10 g/mol
Exact Mass337.95
IUPAC Name2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Oc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7BrN2O5/c13-8-1-2-10(9(6-8)15(18)19)20-11-5-7(12(16)17)3-4-14-11/h1-6H,(H,16,17)
InChIKeyJBNDAHQVSHEDLP-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'}

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Related Compounds

2-(2,5-dimethyl-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 60726441
2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 114324427
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
6-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 62369990
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid (CID 65431452) is 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid is O=C(O)c1ccnc(Oc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid?
The InChIKey is JBNDAHQVSHEDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O5/c13-8-1-2-10(9(6-8)15(18)19)20-11-5-7(12(16)17)3-4-14-11/h1-6H,(H,16,17).
What are the key properties of 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid?
2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic 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 2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 65431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).