2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile

C11H10Br3N — CID 175934226

IUPAC2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(C(Br)Br)c(Br)c1
InChIInChI=1S/C11H10Br3N/c1-11(2,6-15)7-3-4-8(10(13)14)9(12)5-7/h3-5,10H,1-2H3
InChIKeyWWXMTKOVBBUSOM-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.04
Rot. Bonds2

About 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile

2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile (PubChem CID 175934226) has the molecular formula C11H10Br3N and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
PubChem CID175934226
Molecular FormulaC11H10Br3N
Molecular Weight395.92 g/mol
Exact Mass392.84
IUPAC Name2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(C(Br)Br)c(Br)c1
InChIInChI=1S/C11H10Br3N/c1-11(2,6-15)7-3-4-8(10(13)14)9(12)5-7/h3-5,10H,1-2H3
InChIKeyWWXMTKOVBBUSOM-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile (CID 175934226) is 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(C(Br)Br)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is WWXMTKOVBBUSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3N/c1-11(2,6-15)7-3-4-8(10(13)14)9(12)5-7/h3-5,10H,1-2H3.
What are the key properties of 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile?
2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 395.92 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 175934226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).