4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile

C15H12BrNO — CID 81273096

IUPAC4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C)c2)c(Br)c1
InChIInChI=1S/C15H12BrNO/c1-10-3-6-15(14(16)7-10)18-13-5-4-12(9-17)11(2)8-13/h3-8H,1-2H3
InChIKeyNATXVFVSBBPPGD-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.73
Rot. Bonds2

About 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile

4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile (PubChem CID 81273096) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
PubChem CID81273096
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
SMILESCc1ccc(Oc2ccc(C#N)c(C)c2)c(Br)c1
InChIInChI=1S/C15H12BrNO/c1-10-3-6-15(14(16)7-10)18-13-5-4-12(9-17)11(2)8-13/h3-8H,1-2H3
InChIKeyNATXVFVSBBPPGD-UHFFFAOYSA-N
XLogP4.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile (CID 81273096) is 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile is Cc1ccc(Oc2ccc(C#N)c(C)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile?
The InChIKey is NATXVFVSBBPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10-3-6-15(14(16)7-10)18-13-5-4-12(9-17)11(2)8-13/h3-8H,1-2H3.
What are the key properties of 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile?
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81273096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).