4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile

C13H15Br2NO — CID 65253195

IUPAC4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(Br)cccc1CBr
InChIInChI=1S/C13H15Br2NO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3
InChIKeyISNKIRBGZDSFQF-UHFFFAOYSA-N
MW361.08 g/mol
LogP4.66
Rot. Bonds5

About 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile

4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253195) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253195
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(Br)cccc1CBr
InChIInChI=1S/C13H15Br2NO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3
InChIKeyISNKIRBGZDSFQF-UHFFFAOYSA-N
XLogP4.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 107715656
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65253195) is 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1c(Br)cccc1CBr.
What is the InChIKey of 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is ISNKIRBGZDSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3.
What are the key properties of 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 361.08 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).