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

C13H10Br2N2O3 — CID 104799091

IUPAC3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(OCc2cncc(Br)c2)c(CBr)c1
InChIInChI=1S/C13H10Br2N2O3/c14-5-10-4-12(17(18)19)1-2-13(10)20-8-9-3-11(15)7-16-6-9/h1-4,6-7H,5,8H2
InChIKeyVOCIPRRGLOYABV-UHFFFAOYSA-N
MW402.04 g/mol
LogP4.23
Rot. Bonds5

About 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine

3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine (PubChem CID 104799091) has the molecular formula C13H10Br2N2O3 and a molecular weight of 402.04 g/mol. Its IUPAC name is 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
PubChem CID104799091
Molecular FormulaC13H10Br2N2O3
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(OCc2cncc(Br)c2)c(CBr)c1
InChIInChI=1S/C13H10Br2N2O3/c14-5-10-4-12(17(18)19)1-2-13(10)20-8-9-3-11(15)7-16-6-9/h1-4,6-7H,5,8H2
InChIKeyVOCIPRRGLOYABV-UHFFFAOYSA-N
XLogP4.23
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 54.23
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

4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371
3-bromo-5-[(2-nitrophenoxy)methyl]pyridine
CID 39528226
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
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-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
CID 63985703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The IUPAC name of 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine (CID 104799091) is 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The canonical SMILES for 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine is O=[N+]([O-])c1ccc(OCc2cncc(Br)c2)c(CBr)c1.
What is the InChIKey of 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
The InChIKey is VOCIPRRGLOYABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3/c14-5-10-4-12(17(18)19)1-2-13(10)20-8-9-3-11(15)7-16-6-9/h1-4,6-7H,5,8H2.
What are the key properties of 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine?
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine has a molecular weight of 402.04 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine is sourced from PubChem (CID 104799091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).