2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile

C16H14BrNO — CID 22688264

IUPAC2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(Br)cc(C)c1OCc1ccccc1C#N
InChIInChI=1S/C16H14BrNO/c1-11-7-15(17)8-12(2)16(11)19-10-14-6-4-3-5-13(14)9-18/h3-8H,10H2,1-2H3
InChIKeyGTHQWVGVWKQZCE-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.52
Rot. Bonds3

About 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile

2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile (PubChem CID 22688264) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
PubChem CID22688264
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(Br)cc(C)c1OCc1ccccc1C#N
InChIInChI=1S/C16H14BrNO/c1-11-7-15(17)8-12(2)16(11)19-10-14-6-4-3-5-13(14)9-18/h3-8H,10H2,1-2H3
InChIKeyGTHQWVGVWKQZCE-UHFFFAOYSA-N
XLogP4.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107905939
2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115952624
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 115960853
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
CID 107116256
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile (CID 22688264) is 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile is Cc1cc(Br)cc(C)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile?
The InChIKey is GTHQWVGVWKQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-11-7-15(17)8-12(2)16(11)19-10-14-6-4-3-5-13(14)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile?
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).