6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile

C15H18Br2ClNO — CID 107745493

IUPAC6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C15H18Br2ClNO/c1-15(2,10-19)5-3-4-6-20-14-12(16)7-11(9-18)8-13(14)17/h7-8H,3-6,9H2,1-2H3
InChIKeyHMCXEXWDSRIMMV-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.05
Rot. Bonds7

About 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 107745493) has the molecular formula C15H18Br2ClNO and a molecular weight of 423.58 g/mol. Its IUPAC name is 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID107745493
Molecular FormulaC15H18Br2ClNO
Molecular Weight423.58 g/mol
Exact Mass420.94
IUPAC Name6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C15H18Br2ClNO/c1-15(2,10-19)5-3-4-6-20-14-12(16)7-11(9-18)8-13(14)17/h7-8H,3-6,9H2,1-2H3
InChIKeyHMCXEXWDSRIMMV-UHFFFAOYSA-N
XLogP6.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
CID 107745345
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106713091
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 107745493) is 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is HMCXEXWDSRIMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2ClNO/c1-15(2,10-19)5-3-4-6-20-14-12(16)7-11(9-18)8-13(14)17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 423.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 107745493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).