2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile

C16H14BrNO — CID 107276953

IUPAC2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C16H14BrNO/c1-10-6-11(2)12(3)16(7-10)19-14-5-4-13(9-18)15(17)8-14/h4-8H,1-3H3
InChIKeyJYNKCUCNFNHFKF-UHFFFAOYSA-N
MW316.20 g/mol
LogP5.04
Rot. Bonds2

About 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile

2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile (PubChem CID 107276953) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
PubChem CID107276953
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C16H14BrNO/c1-10-6-11(2)12(3)16(7-10)19-14-5-4-13(9-18)15(17)8-14/h4-8H,1-3H3
InChIKeyJYNKCUCNFNHFKF-UHFFFAOYSA-N
XLogP5.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
2-bromo-4-(2-chlorophenoxy)benzonitrile
CID 107276919
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
CID 107087431
3-amino-4-(3-bromo-4-cyanophenoxy)benzonitrile
CID 107280443
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile?
The IUPAC name of 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile (CID 107276953) is 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile is Cc1cc(C)c(C)c(Oc2ccc(C#N)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile?
The InChIKey is JYNKCUCNFNHFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-10-6-11(2)12(3)16(7-10)19-14-5-4-13(9-18)15(17)8-14/h4-8H,1-3H3.
What are the key properties of 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile?
2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile is sourced from PubChem (CID 107276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).