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

C13H16BrNO — CID 65253546

IUPAC4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1cc(Br)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C13H16BrNO/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyQNHJBDLRUGOPOG-UHFFFAOYSA-N
MW282.18 g/mol
LogP4.08
Rot. Bonds4

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

4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65253546) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
PubChem CID65253546
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
SMILESCc1cc(Br)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C13H16BrNO/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyQNHJBDLRUGOPOG-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

5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713599
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile (CID 65253546) is 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile is Cc1cc(Br)ccc1OCCC(C)(C)C#N.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is QNHJBDLRUGOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10-8-11(14)4-5-12(10)16-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile?
4-(4-bromo-2-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-2-methylphenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).