3-bromo-2-methylbenzonitrile

C8H6BrN — CID 23433537

IUPAC3-bromo-2-methylbenzonitrile
SMILESCc1c(Br)cccc1C#N
InChIInChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
InChIKeyVJMRAGHVKBZNAF-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.63
Rot. Bonds

About 3-bromo-2-methylbenzonitrile

3-bromo-2-methylbenzonitrile (PubChem CID 23433537) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 3-bromo-2-methylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-methylbenzonitrile
PubChem CID23433537
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name3-bromo-2-methylbenzonitrile
SMILESCc1c(Br)cccc1C#N
InChIInChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
InChIKeyVJMRAGHVKBZNAF-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-2-methylbenzonitrile?
The IUPAC name of 3-bromo-2-methylbenzonitrile (CID 23433537) is 3-bromo-2-methylbenzonitrile.
What is the SMILES notation for 3-bromo-2-methylbenzonitrile?
The canonical SMILES for 3-bromo-2-methylbenzonitrile is Cc1c(Br)cccc1C#N.
What is the InChIKey of 3-bromo-2-methylbenzonitrile?
The InChIKey is VJMRAGHVKBZNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3.
What are the key properties of 3-bromo-2-methylbenzonitrile?
3-bromo-2-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-2-methylbenzonitrile is sourced from PubChem (CID 23433537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).