4-(2-bromophenoxy)-2,2-dimethylbutanenitrile

C12H14BrNO — CID 65253439

IUPAC4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1Br
InChIInChI=1S/C12H14BrNO/c1-12(2,9-14)7-8-15-11-6-4-3-5-10(11)13/h3-6H,7-8H2,1-2H3
InChIKeyBUOQAVLXZJPGLE-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.77
Rot. Bonds4

About 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile

4-(2-bromophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65253439) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65253439
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1Br
InChIInChI=1S/C12H14BrNO/c1-12(2,9-14)7-8-15-11-6-4-3-5-10(11)13/h3-6H,7-8H2,1-2H3
InChIKeyBUOQAVLXZJPGLE-UHFFFAOYSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253195
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
4-(4-aminonaphthalen-1-yl)oxy-2,2-dimethylbutanenitrile
CID 65250280
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile (CID 65253439) is 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is BUOQAVLXZJPGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-12(2,9-14)7-8-15-11-6-4-3-5-10(11)13/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile?
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 268.15 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).