2-(2-bromo-3,6-dimethylphenyl)acetonitrile

C10H10BrN — CID 54544905

IUPAC2-(2-bromo-3,6-dimethylphenyl)acetonitrile
SMILESCc1ccc(C)c(CC#N)c1Br
InChIInChI=1S/C10H10BrN/c1-7-3-4-8(2)10(11)9(7)5-6-12/h3-4H,5H2,1-2H3
InChIKeyZFVJGCNVKGPGFW-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.13
Rot. Bonds1

About 2-(2-bromo-3,6-dimethylphenyl)acetonitrile

2-(2-bromo-3,6-dimethylphenyl)acetonitrile (PubChem CID 54544905) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-(2-bromo-3,6-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3,6-dimethylphenyl)acetonitrile
PubChem CID54544905
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name2-(2-bromo-3,6-dimethylphenyl)acetonitrile
SMILESCc1ccc(C)c(CC#N)c1Br
InChIInChI=1S/C10H10BrN/c1-7-3-4-8(2)10(11)9(7)5-6-12/h3-4H,5H2,1-2H3
InChIKeyZFVJGCNVKGPGFW-UHFFFAOYSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,6-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-3,6-dimethylphenyl)acetonitrile (CID 54544905) is 2-(2-bromo-3,6-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3,6-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3,6-dimethylphenyl)acetonitrile is Cc1ccc(C)c(CC#N)c1Br.
What is the InChIKey of 2-(2-bromo-3,6-dimethylphenyl)acetonitrile?
The InChIKey is ZFVJGCNVKGPGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-7-3-4-8(2)10(11)9(7)5-6-12/h3-4H,5H2,1-2H3.
What are the key properties of 2-(2-bromo-3,6-dimethylphenyl)acetonitrile?
2-(2-bromo-3,6-dimethylphenyl)acetonitrile has a molecular weight of 224.10 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,6-dimethylphenyl)acetonitrile is sourced from PubChem (CID 54544905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).