4-bromo-2-(3,4-dimethylphenoxy)benzonitrile

C15H12BrNO — CID 114902365

IUPAC4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(Br)ccc2C#N)cc1C
InChIInChI=1S/C15H12BrNO/c1-10-3-6-14(7-11(10)2)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3
InChIKeyOBLVQSGMBQNWAK-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.73
Rot. Bonds2

About 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile

4-bromo-2-(3,4-dimethylphenoxy)benzonitrile (PubChem CID 114902365) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
PubChem CID114902365
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
SMILESCc1ccc(Oc2cc(Br)ccc2C#N)cc1C
InChIInChI=1S/C15H12BrNO/c1-10-3-6-14(7-11(10)2)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3
InChIKeyOBLVQSGMBQNWAK-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

5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
CID 20986331
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
2-(3-bromophenoxy)-4-methylbenzonitrile
CID 63511715
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
4-bromo-2-(4-butylphenoxy)benzonitrile
CID 114902523
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
4-(4-bromophenoxy)-1,2-dimethylbenzene
CID 169336658
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile (CID 114902365) is 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile is Cc1ccc(Oc2cc(Br)ccc2C#N)cc1C.
What is the InChIKey of 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile?
The InChIKey is OBLVQSGMBQNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10-3-6-14(7-11(10)2)18-15-8-13(16)5-4-12(15)9-17/h3-8H,1-2H3.
What are the key properties of 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile?
4-bromo-2-(3,4-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 4-bromo-2-(3,4-dimethylphenoxy)benzonitrile is sourced from PubChem (CID 114902365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).