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

C15H12BrNO — CID 63512756

IUPAC2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2ccc(Br)cc2C)c1
InChIInChI=1S/C15H12BrNO/c1-10-3-4-12(9-17)15(7-10)18-14-6-5-13(16)8-11(14)2/h3-8H,1-2H3
InChIKeyIPXYVJLIDUSNTP-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.73
Rot. Bonds2

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

2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile (PubChem CID 63512756) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
PubChem CID63512756
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2ccc(Br)cc2C)c1
InChIInChI=1S/C15H12BrNO/c1-10-3-4-12(9-17)15(7-10)18-14-6-5-13(16)8-11(14)2/h3-8H,1-2H3
InChIKeyIPXYVJLIDUSNTP-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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Related Compounds

2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-(2,4-difluorophenoxy)-4-methylbenzonitrile
CID 62303313
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile (CID 63512756) is 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile is Cc1ccc(C#N)c(Oc2ccc(Br)cc2C)c1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile?
The InChIKey is IPXYVJLIDUSNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10-3-4-12(9-17)15(7-10)18-14-6-5-13(16)8-11(14)2/h3-8H,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile?
2-(4-bromo-2-methylphenoxy)-4-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 2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 63512756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).