2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile

C13H16BrNO — CID 22241375

IUPAC2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
SMILESCC(C)(C)c1cccc(CBr)c1OCC#N
InChIInChI=1S/C13H16BrNO/c1-13(2,3)11-6-4-5-10(9-14)12(11)16-8-7-15/h4-6H,8-9H2,1-3H3
InChIKeyLXRWAZPUEYNOOG-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.78
Rot. Bonds3

About 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile

2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile (PubChem CID 22241375) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
PubChem CID22241375
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
SMILESCC(C)(C)c1cccc(CBr)c1OCC#N
InChIInChI=1S/C13H16BrNO/c1-13(2,3)11-6-4-5-10(9-14)12(11)16-8-7-15/h4-6H,8-9H2,1-3H3
InChIKeyLXRWAZPUEYNOOG-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.78
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

2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
1-(bromomethyl)-2-ethoxy-3-(trifluoromethyl)benzene
CID 131617255
2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
CID 22688465
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438
2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513
4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253195
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
2-[2-(ethylaminomethyl)-6-methylphenoxy]acetonitrile
CID 112609123
2-(4-tert-butyl-3-iodophenoxy)acetonitrile
CID 146376692

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile (CID 22241375) is 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile is CC(C)(C)c1cccc(CBr)c1OCC#N.
What is the InChIKey of 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile?
The InChIKey is LXRWAZPUEYNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2,3)11-6-4-5-10(9-14)12(11)16-8-7-15/h4-6H,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile?
2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile has a molecular weight of 282.18 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile is sourced from PubChem (CID 22241375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).