3-bromo-5-methylbenzonitrile

C8H6BrN — CID 14567858

IUPAC3-bromo-5-methylbenzonitrile
SMILESCc1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKeyJRGGBJGKQMUYOK-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.63
Rot. Bonds

About 3-bromo-5-methylbenzonitrile

3-bromo-5-methylbenzonitrile (PubChem CID 14567858) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 3-bromo-5-methylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-methylbenzonitrile
PubChem CID14567858
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name3-bromo-5-methylbenzonitrile
SMILESCc1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKeyJRGGBJGKQMUYOK-UHFFFAOYSA-N
XLogP2.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzonitrile?
The IUPAC name of 3-bromo-5-methylbenzonitrile (CID 14567858) is 3-bromo-5-methylbenzonitrile.
What is the SMILES notation for 3-bromo-5-methylbenzonitrile?
The canonical SMILES for 3-bromo-5-methylbenzonitrile is Cc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-methylbenzonitrile?
The InChIKey is JRGGBJGKQMUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3.
What are the key properties of 3-bromo-5-methylbenzonitrile?
3-bromo-5-methylbenzonitrile has a molecular weight of 196.05 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzonitrile is sourced from PubChem (CID 14567858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).