4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile

C13H16BrNO — CID 83133871

IUPAC4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1cc(OCCC(C)(C)C#N)ccc1Br
InChIInChI=1S/C13H16BrNO/c1-10-8-11(4-5-12(10)14)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyHJUWSZLUQLJRCY-UHFFFAOYSA-N
MW282.18 g/mol
LogP4.08
Rot. Bonds4

About 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile

4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile (PubChem CID 83133871) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
PubChem CID83133871
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1cc(OCCC(C)(C)C#N)ccc1Br
InChIInChI=1S/C13H16BrNO/c1-10-8-11(4-5-12(10)14)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyHJUWSZLUQLJRCY-UHFFFAOYSA-N
XLogP4.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile (CID 83133871) is 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile is Cc1cc(OCCC(C)(C)C#N)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is HJUWSZLUQLJRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10-8-11(4-5-12(10)14)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile?
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 282.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 83133871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).