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

C13H11BrN2O4 — CID 102703224

IUPAC3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C13H11BrN2O4/c1-19-11-2-3-12(16(17)18)13(5-11)20-8-9-4-10(14)7-15-6-9/h2-7H,8H2,1H3
InChIKeyGJHCNKPNIOCKPT-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.34
Rot. Bonds5

About 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine

3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine (PubChem CID 102703224) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
PubChem CID102703224
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C13H11BrN2O4/c1-19-11-2-3-12(16(17)18)13(5-11)20-8-9-4-10(14)7-15-6-9/h2-7H,8H2,1H3
InChIKeyGJHCNKPNIOCKPT-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'}

Analyze 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine 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-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
CID 104799147
1-[3-[(5-bromo-3-pyridinyl)methoxy]-4-nitrophenyl]-N-methylmethanamine
CID 104796258
3-bromo-5-[(2-nitrophenoxy)methyl]pyridine
CID 39528226
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
3-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]pyridine
CID 115741675
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
5-bromo-2-[(4-methoxy-2-nitrophenoxy)methyl]pyridine
CID 104809840
3-bromo-5-[(2-chloro-6-nitrophenoxy)methyl]pyridine
CID 103764410
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
3-bromo-5-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 79022162
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine?
The IUPAC name of 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine (CID 102703224) is 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine?
The canonical SMILES for 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine is COc1ccc([N+](=O)[O-])c(OCc2cncc(Br)c2)c1.
What is the InChIKey of 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine?
The InChIKey is GJHCNKPNIOCKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-19-11-2-3-12(16(17)18)13(5-11)20-8-9-4-10(14)7-15-6-9/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine?
3-bromo-5-[(5-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 3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine is sourced from PubChem (CID 102703224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).