2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid

C12H7BrN2O5 — CID 104629363

IUPAC2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Oc1cccc(Br)c1
InChIInChI=1S/C12H7BrN2O5/c13-7-2-1-3-9(4-7)20-11-10(12(16)17)5-8(6-14-11)15(18)19/h1-6H,(H,16,17)
InChIKeyIHJSQJGZRZJRJI-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.24
Rot. Bonds4

About 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid

2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid (PubChem CID 104629363) has the molecular formula C12H7BrN2O5 and a molecular weight of 339.10 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
PubChem CID104629363
Molecular FormulaC12H7BrN2O5
Molecular Weight339.10 g/mol
Exact Mass337.95
IUPAC Name2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1Oc1cccc(Br)c1
InChIInChI=1S/C12H7BrN2O5/c13-7-2-1-3-9(4-7)20-11-10(12(16)17)5-8(6-14-11)15(18)19/h1-6H,(H,16,17)
InChIKeyIHJSQJGZRZJRJI-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-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629546
2-(2-iodophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629516
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
CID 134120284
4-[(3-chloro-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629656
2-(3-bromophenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876585
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
CID 87275022
6-methyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 62701074

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid (CID 104629363) is 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid?
The InChIKey is IHJSQJGZRZJRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O5/c13-7-2-1-3-9(4-7)20-11-10(12(16)17)5-8(6-14-11)15(18)19/h1-6H,(H,16,17).
What are the key properties of 2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid?
2-(3-bromophenoxy)-5-nitropyridine-3-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-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 104629363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).