2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid

C12H6BrFN2O5 — CID 104629546

IUPAC2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrFN2O5/c13-9-4-7(1-2-10(9)14)21-11-8(12(17)18)3-6(5-15-11)16(19)20/h1-5H,(H,17,18)
InChIKeyHKDZBNGBECITCP-UHFFFAOYSA-N
MW357.09 g/mol
LogP3.38
Rot. Bonds4

About 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid

2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid (PubChem CID 104629546) has the molecular formula C12H6BrFN2O5 and a molecular weight of 357.09 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
PubChem CID104629546
Molecular FormulaC12H6BrFN2O5
Molecular Weight357.09 g/mol
Exact Mass355.94
IUPAC Name2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C12H6BrFN2O5/c13-9-4-7(1-2-10(9)14)21-11-8(12(17)18)3-6(5-15-11)16(19)20/h1-5H,(H,17,18)
InChIKeyHKDZBNGBECITCP-UHFFFAOYSA-N
XLogP3.38
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.38
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 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic 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-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
4-[(3-chloro-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629656
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-(3-bromo-4-fluorophenoxy)-3-chloropyridine-4-carboxylic acid
CID 107063604
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-(3-bromo-4-fluorophenoxy)-4-nitropyridine
CID 83234948
2-(2-iodophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629516
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid (CID 104629546) is 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid?
The InChIKey is HKDZBNGBECITCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O5/c13-9-4-7(1-2-10(9)14)21-11-8(12(17)18)3-6(5-15-11)16(19)20/h1-5H,(H,17,18).
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid?
2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid has a molecular weight of 357.09 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 104629546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).