4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile

C16H13Br2NO2 — CID 106792262

IUPAC4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2c(Br)cccc2CBr)ccc1C#N
InChIInChI=1S/C16H13Br2NO2/c1-20-15-7-11(5-6-13(15)9-19)10-21-16-12(8-17)3-2-4-14(16)18/h2-7H,8,10H2,1H3
InChIKeyRRTLLYDILMMDKU-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.80
Rot. Bonds5

About 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile

4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 106792262) has the molecular formula C16H13Br2NO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID106792262
Molecular FormulaC16H13Br2NO2
Molecular Weight411.09 g/mol
Exact Mass408.93
IUPAC Name4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2c(Br)cccc2CBr)ccc1C#N
InChIInChI=1S/C16H13Br2NO2/c1-20-15-7-11(5-6-13(15)9-19)10-21-16-12(8-17)3-2-4-14(16)18/h2-7H,8,10H2,1H3
InChIKeyRRTLLYDILMMDKU-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-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
CID 107715917
1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
CID 115956901
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile (CID 106792262) is 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile is COc1cc(COc2c(Br)cccc2CBr)ccc1C#N.
What is the InChIKey of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is RRTLLYDILMMDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO2/c1-20-15-7-11(5-6-13(15)9-19)10-21-16-12(8-17)3-2-4-14(16)18/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile?
4-[[2-bromo-6-(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 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106792262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).