3-bromo-4-(3,5-dimethylphenoxy)benzonitrile

C15H12BrNO — CID 82797320

IUPAC3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
SMILESCc1cc(C)cc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNO/c1-10-5-11(2)7-13(6-10)18-15-4-3-12(9-17)8-14(15)16/h3-8H,1-2H3
InChIKeyCFCWMIAOAQUCQL-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.73
Rot. Bonds2

About 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile

3-bromo-4-(3,5-dimethylphenoxy)benzonitrile (PubChem CID 82797320) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
PubChem CID82797320
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
SMILESCc1cc(C)cc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H12BrNO/c1-10-5-11(2)7-13(6-10)18-15-4-3-12(9-17)8-14(15)16/h3-8H,1-2H3
InChIKeyCFCWMIAOAQUCQL-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

3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
3-bromo-4-(1-ethylpyrazol-4-yl)oxybenzonitrile
CID 116801191
3-bromo-4-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107658012
3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
3-bromo-4-(3-hydroxynaphthalen-2-yl)oxybenzonitrile
CID 82787731
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-hydroxy-4-(3-methylphenoxy)benzonitrile
CID 143183163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile (CID 82797320) is 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile is Cc1cc(C)cc(Oc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile?
The InChIKey is CFCWMIAOAQUCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10-5-11(2)7-13(6-10)18-15-4-3-12(9-17)8-14(15)16/h3-8H,1-2H3.
What are the key properties of 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile?
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile 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 3-bromo-4-(3,5-dimethylphenoxy)benzonitrile is sourced from PubChem (CID 82797320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).