3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile

C15H11Br2NO — CID 114061702

IUPAC3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(Br)cc1CBr
InChIInChI=1S/C15H11Br2NO/c1-10-2-3-11(9-18)6-15(10)19-14-5-4-13(17)7-12(14)8-16/h2-7H,8H2,1H3
InChIKeyWRUYVLCPXKDZIM-UHFFFAOYSA-N
MW381.07 g/mol
LogP5.32
Rot. Bonds3

About 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile

3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile (PubChem CID 114061702) has the molecular formula C15H11Br2NO and a molecular weight of 381.07 g/mol. Its IUPAC name is 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
PubChem CID114061702
Molecular FormulaC15H11Br2NO
Molecular Weight381.07 g/mol
Exact Mass378.92
IUPAC Name3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(Br)cc1CBr
InChIInChI=1S/C15H11Br2NO/c1-10-2-3-11(9-18)6-15(10)19-14-5-4-13(17)7-12(14)8-16/h2-7H,8H2,1H3
InChIKeyWRUYVLCPXKDZIM-UHFFFAOYSA-N
XLogP5.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.07
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 107659206
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile (CID 114061702) is 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc(Br)cc1CBr.
What is the InChIKey of 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
The InChIKey is WRUYVLCPXKDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO/c1-10-2-3-11(9-18)6-15(10)19-14-5-4-13(17)7-12(14)8-16/h2-7H,8H2,1H3.
What are the key properties of 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile?
3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile has a molecular weight of 381.07 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 114061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).