4-bromo-2,6-dimethylbenzonitrile

C9H8BrN — CID 10910795

IUPAC4-bromo-2,6-dimethylbenzonitrile
SMILESCc1cc(Br)cc(C)c1C#N
InChIInChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3
InChIKeyLAYDFDMDUCVHBO-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.94
Rot. Bonds

About 4-bromo-2,6-dimethylbenzonitrile

4-bromo-2,6-dimethylbenzonitrile (PubChem CID 10910795) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2,6-dimethylbenzonitrile
PubChem CID10910795
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name4-bromo-2,6-dimethylbenzonitrile
SMILESCc1cc(Br)cc(C)c1C#N
InChIInChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3
InChIKeyLAYDFDMDUCVHBO-UHFFFAOYSA-N
XLogP2.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylbenzonitrile?
The IUPAC name of 4-bromo-2,6-dimethylbenzonitrile (CID 10910795) is 4-bromo-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-bromo-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-bromo-2,6-dimethylbenzonitrile is Cc1cc(Br)cc(C)c1C#N.
What is the InChIKey of 4-bromo-2,6-dimethylbenzonitrile?
The InChIKey is LAYDFDMDUCVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3.
What are the key properties of 4-bromo-2,6-dimethylbenzonitrile?
4-bromo-2,6-dimethylbenzonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylbenzonitrile is sourced from PubChem (CID 10910795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).