5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile

C14H18BrNO — CID 65255745

IUPAC5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cc(Br)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C14H18BrNO/c1-11-9-12(15)5-6-13(11)17-8-4-7-14(2,3)10-16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyIBRIXCBZVXGKAC-UHFFFAOYSA-N
MW296.21 g/mol
LogP4.47
Rot. Bonds5

About 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile

5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65255745) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
PubChem CID65255745
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cc(Br)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C14H18BrNO/c1-11-9-12(15)5-6-13(11)17-8-4-7-14(2,3)10-16/h5-6,9H,4,7-8H2,1-3H3
InChIKeyIBRIXCBZVXGKAC-UHFFFAOYSA-N
XLogP4.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713599
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
5-(4-bromo-2-methylphenoxy)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063274
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile (CID 65255745) is 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile is Cc1cc(Br)ccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is IBRIXCBZVXGKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-11-9-12(15)5-6-13(11)17-8-4-7-14(2,3)10-16/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile?
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 296.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).