5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine

C13H11BrN2O4 — CID 104809840

IUPAC5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine
SMILESCOc1ccc(OCc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4/c1-19-11-4-5-13(12(6-11)16(17)18)20-8-10-3-2-9(14)7-15-10/h2-7H,8H2,1H3
InChIKeyDAKPQCDUXPESII-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.34
Rot. Bonds5

About 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine

5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine (PubChem CID 104809840) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine
PubChem CID104809840
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine
SMILESCOc1ccc(OCc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4/c1-19-11-4-5-13(12(6-11)16(17)18)20-8-10-3-2-9(14)7-15-10/h2-7H,8H2,1H3
InChIKeyDAKPQCDUXPESII-UHFFFAOYSA-N
XLogP3.34
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
[6-[(4-methoxy-2-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 79233113
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
2-(bromomethyl)-5-[(4-methoxy-3-nitrophenyl)methoxy]pyridine
CID 79790004
5-bromo-2-[(2-methoxy-4-methylphenoxy)methyl]pyridine
CID 113455729
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
5-bromo-2-[(2-chloro-5-nitrophenoxy)methyl]pyridine
CID 113455750
1-[2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxyphenyl]-N-methylethanamine
CID 104796450
3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine?
The IUPAC name of 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine (CID 104809840) is 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine.
What is the SMILES notation for 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine?
The canonical SMILES for 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine is COc1ccc(OCc2ccc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine?
The InChIKey is DAKPQCDUXPESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-19-11-4-5-13(12(6-11)16(17)18)20-8-10-3-2-9(14)7-15-10/h2-7H,8H2,1H3.
What are the key properties of 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine?
5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine has a molecular weight of 339.15 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine is sourced from PubChem (CID 104809840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).