4-[4-(bromomethyl)-3-methylphenyl]benzonitrile

C15H12BrN — CID 143812955

IUPAC4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1CBr
InChIInChI=1S/C15H12BrN/c1-11-8-14(6-7-15(11)9-16)13-4-2-12(10-17)3-5-13/h2-8H,9H2,1H3
InChIKeyHZHYLQXWLWKKHZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.43
Rot. Bonds2

About 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile

4-[4-(bromomethyl)-3-methylphenyl]benzonitrile (PubChem CID 143812955) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
PubChem CID143812955
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1CBr
InChIInChI=1S/C15H12BrN/c1-11-8-14(6-7-15(11)9-16)13-4-2-12(10-17)3-5-13/h2-8H,9H2,1H3
InChIKeyHZHYLQXWLWKKHZ-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
CID 107088751
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
CID 87782492
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142
2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
CID 107079200
4-[3-methyl-4-[[4-methyl-2-(1,3-thiazol-4-yl)phenoxy]methyl]phenyl]benzonitrile
CID 91149385
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile (CID 143812955) is 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile is Cc1cc(-c2ccc(C#N)cc2)ccc1CBr.
What is the InChIKey of 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile?
The InChIKey is HZHYLQXWLWKKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN/c1-11-8-14(6-7-15(11)9-16)13-4-2-12(10-17)3-5-13/h2-8H,9H2,1H3.
What are the key properties of 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile?
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile has a molecular weight of 286.17 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-methylphenyl]benzonitrile is sourced from PubChem (CID 143812955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).