4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole

C11H11BrN4O3 — CID 107044072

IUPAC4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2ccc([N+](=O)[O-])cc2CBr)nn1
InChIInChI=1S/C11H11BrN4O3/c1-15-6-9(13-14-15)7-19-11-3-2-10(16(17)18)4-8(11)5-12/h2-4,6H,5,7H2,1H3
InChIKeyNZBUATBPKLTWGF-UHFFFAOYSA-N
MW327.14 g/mol
LogP2.20
Rot. Bonds5

About 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole

4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole (PubChem CID 107044072) has the molecular formula C11H11BrN4O3 and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
PubChem CID107044072
Molecular FormulaC11H11BrN4O3
Molecular Weight327.14 g/mol
Exact Mass326.00
IUPAC Name4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2ccc([N+](=O)[O-])cc2CBr)nn1
InChIInChI=1S/C11H11BrN4O3/c1-15-6-9(13-14-15)7-19-11-3-2-10(16(17)18)4-8(11)5-12/h2-4,6H,5,7H2,1H3
InChIKeyNZBUATBPKLTWGF-UHFFFAOYSA-N
XLogP2.20
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
CID 63985703
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
CID 106864563
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole?
The IUPAC name of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole (CID 107044072) is 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole is Cn1cc(COc2ccc([N+](=O)[O-])cc2CBr)nn1.
What is the InChIKey of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole?
The InChIKey is NZBUATBPKLTWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3/c1-15-6-9(13-14-15)7-19-11-3-2-10(16(17)18)4-8(11)5-12/h2-4,6H,5,7H2,1H3.
What are the key properties of 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole?
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole has a molecular weight of 327.14 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole is sourced from PubChem (CID 107044072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).