5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile

C16H13Br2NO2 — CID 65339533

IUPAC5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2ccc(Br)cc2CBr)cc1C#N
InChIInChI=1S/C16H13Br2NO2/c1-20-15-4-2-11(6-13(15)9-19)10-21-16-5-3-14(18)7-12(16)8-17/h2-7H,8,10H2,1H3
InChIKeyDIQODDICKPPMDB-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.80
Rot. Bonds5

About 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile

5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 65339533) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID65339533
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2ccc(Br)cc2CBr)cc1C#N
InChIInChI=1S/C16H13Br2NO2/c1-20-15-4-2-11(6-13(15)9-19)10-21-16-5-3-14(18)7-12(16)8-17/h2-7H,8,10H2,1H3
InChIKeyDIQODDICKPPMDB-UHFFFAOYSA-N
XLogP4.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
4-bromo-2-(bromomethyl)-1-[(3-methoxyphenyl)methoxy]benzene
CID 43141621
2-methoxy-5-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 65341087
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile (CID 65339533) is 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2ccc(Br)cc2CBr)cc1C#N.
What is the InChIKey of 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is DIQODDICKPPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c1-20-15-4-2-11(6-13(15)9-19)10-21-16-5-3-14(18)7-12(16)8-17/h2-7H,8,10H2,1H3.
What are the key properties of 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 411.09 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).