6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile

C16H21Br2NO2 — CID 106713067

IUPAC6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1cc(CBr)cc(Br)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H21Br2NO2/c1-16(2,11-19)6-4-5-7-21-15-13(18)8-12(10-17)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3
InChIKeyGATCOZAAQZYAGM-UHFFFAOYSA-N
MW419.16 g/mol
LogP5.45
Rot. Bonds8

About 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile

6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713067) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713067
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1cc(CBr)cc(Br)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H21Br2NO2/c1-16(2,11-19)6-4-5-7-21-15-13(18)8-12(10-17)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3
InChIKeyGATCOZAAQZYAGM-UHFFFAOYSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.16
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106713091
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile (CID 106713067) is 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile is COc1cc(CBr)cc(Br)c1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is GATCOZAAQZYAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-16(2,11-19)6-4-5-7-21-15-13(18)8-12(10-17)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 419.16 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).