4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine

C13H11BrN2O3 — CID 43473066

IUPAC4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(OCc2ccncc2)c(CBr)c1
InChIInChI=1S/C13H11BrN2O3/c14-8-11-7-12(16(17)18)1-2-13(11)19-9-10-3-5-15-6-4-10/h1-7H,8-9H2
InChIKeyWIRIFBAWURQKRF-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.46
Rot. Bonds5

About 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine

4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine (PubChem CID 43473066) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
PubChem CID43473066
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(OCc2ccncc2)c(CBr)c1
InChIInChI=1S/C13H11BrN2O3/c14-8-11-7-12(16(17)18)1-2-13(11)19-9-10-3-5-15-6-4-10/h1-7H,8-9H2
InChIKeyWIRIFBAWURQKRF-UHFFFAOYSA-N
XLogP3.46
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
CID 63985703
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The IUPAC name of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine (CID 43473066) is 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine.
What is the SMILES notation for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The canonical SMILES for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine is O=[N+]([O-])c1ccc(OCc2ccncc2)c(CBr)c1.
What is the InChIKey of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The InChIKey is WIRIFBAWURQKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-8-11-7-12(16(17)18)1-2-13(11)19-9-10-3-5-15-6-4-10/h1-7H,8-9H2.
What are the key properties of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine has a molecular weight of 323.15 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine is sourced from PubChem (CID 43473066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).