2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine

C14H13BrN2O4 — CID 63985703

IUPAC2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
SMILESCOc1cccc(COc2ccc([N+](=O)[O-])cc2CBr)n1
InChIInChI=1S/C14H13BrN2O4/c1-20-14-4-2-3-11(16-14)9-21-13-6-5-12(17(18)19)7-10(13)8-15/h2-7H,8-9H2,1H3
InChIKeyOTXGRLGSJZGKPT-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.47
Rot. Bonds6

About 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine

2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine (PubChem CID 63985703) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
PubChem CID63985703
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
SMILESCOc1cccc(COc2ccc([N+](=O)[O-])cc2CBr)n1
InChIInChI=1S/C14H13BrN2O4/c1-20-14-4-2-3-11(16-14)9-21-13-6-5-12(17(18)19)7-10(13)8-15/h2-7H,8-9H2,1H3
InChIKeyOTXGRLGSJZGKPT-UHFFFAOYSA-N
XLogP3.47
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
6-[(2-methoxy-5-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 79234208
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
1-[2-[(6-methoxy-2-pyridinyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63985125
2-bromo-6-(2-methoxy-4-nitrophenoxy)pyridine
CID 63961925
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
2-[(4-bromo-2-methylphenoxy)methyl]-6-methoxypyridine
CID 63986285

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine?
The IUPAC name of 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine (CID 63985703) is 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine?
The canonical SMILES for 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine is COc1cccc(COc2ccc([N+](=O)[O-])cc2CBr)n1.
What is the InChIKey of 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine?
The InChIKey is OTXGRLGSJZGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-20-14-4-2-3-11(16-14)9-21-13-6-5-12(17(18)19)7-10(13)8-15/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine?
2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine has a molecular weight of 353.17 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine is sourced from PubChem (CID 63985703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).