5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid

C13H9BrN2O5 — CID 104629704

IUPAC5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1ccnc(Oc2ccc(Br)cc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2O5/c1-7-4-5-15-12(11(7)16(19)20)21-10-3-2-8(14)6-9(10)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyQHEHRCCGDDKPIA-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.55
Rot. Bonds4

About 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid

5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 104629704) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID104629704
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Name5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1ccnc(Oc2ccc(Br)cc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2O5/c1-7-4-5-15-12(11(7)16(19)20)21-10-3-2-8(14)6-9(10)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyQHEHRCCGDDKPIA-UHFFFAOYSA-N
XLogP3.55
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.55
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

5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
3-fluoro-2-(3-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380025
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
3-fluoro-2-(4-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380037
5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid
CID 107730235
5-bromo-2-pyrimidin-4-yloxybenzoic acid
CID 107730200
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
2-[2-[(4-methyl-3-nitro-2-pyridinyl)oxy]phenyl]ethanol
CID 107713600
2-(4-methyl-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 45437625

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid (CID 104629704) is 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid is Cc1ccnc(Oc2ccc(Br)cc2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is QHEHRCCGDDKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O5/c1-7-4-5-15-12(11(7)16(19)20)21-10-3-2-8(14)6-9(10)13(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid?
5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 353.13 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 104629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).