2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine

C14H12Br2N2O3 — CID 114381887

IUPAC2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
SMILESCc1ccc(OCc2ccc(Br)cc2[N+](=O)[O-])c(CBr)n1
InChIInChI=1S/C14H12Br2N2O3/c1-9-2-5-14(12(7-15)17-9)21-8-10-3-4-11(16)6-13(10)18(19)20/h2-6H,7-8H2,1H3
InChIKeyNAMIUJHJXACCCE-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.53
Rot. Bonds5

About 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine

2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine (PubChem CID 114381887) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine.

Molecular Properties

Compound Name2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
PubChem CID114381887
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
SMILESCc1ccc(OCc2ccc(Br)cc2[N+](=O)[O-])c(CBr)n1
InChIInChI=1S/C14H12Br2N2O3/c1-9-2-5-14(12(7-15)17-9)21-8-10-3-4-11(16)6-13(10)18(19)20/h2-6H,7-8H2,1H3
InChIKeyNAMIUJHJXACCCE-UHFFFAOYSA-N
XLogP4.53
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.53
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

2-(bromomethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349923
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
CID 114381617
[3-[(2-bromo-4-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79158522
2-(bromomethyl)-3-[(2-bromophenyl)methoxy]-6-methylpyridine
CID 79169212
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
2-(bromomethyl)-3-[(2,4-difluorophenyl)methoxy]-6-methylpyridine
CID 79168878
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2-ethyl-6-methylpyridine
CID 103175419
[3-[(5-chloro-2-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79557329

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine?
The IUPAC name of 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine (CID 114381887) is 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine.
What is the SMILES notation for 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine?
The canonical SMILES for 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine is Cc1ccc(OCc2ccc(Br)cc2[N+](=O)[O-])c(CBr)n1.
What is the InChIKey of 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine?
The InChIKey is NAMIUJHJXACCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-9-2-5-14(12(7-15)17-9)21-8-10-3-4-11(16)6-13(10)18(19)20/h2-6H,7-8H2,1H3.
What are the key properties of 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine?
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine has a molecular weight of 416.07 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine is sourced from PubChem (CID 114381887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).