2,2-dibromo-2-cyano-N,N-dimethylacetamide

C5H6Br2N2O — CID 12746014

IUPAC2,2-dibromo-2-cyano-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(Br)(Br)C#N
InChIInChI=1S/C5H6Br2N2O/c1-9(2)4(10)5(6,7)3-8/h1-2H3
InChIKeyHKDJTBOHXZGMLP-UHFFFAOYSA-N
MW269.92 g/mol
LogP1.08
Rot. Bonds1

About 2,2-dibromo-2-cyano-N,N-dimethylacetamide

2,2-dibromo-2-cyano-N,N-dimethylacetamide (PubChem CID 12746014) has the molecular formula C5H6Br2N2O and a molecular weight of 269.92 g/mol. Its IUPAC name is 2,2-dibromo-2-cyano-N,N-dimethylacetamide.

Molecular Properties

Compound Name2,2-dibromo-2-cyano-N,N-dimethylacetamide
PubChem CID12746014
Molecular FormulaC5H6Br2N2O
Molecular Weight269.92 g/mol
Exact Mass267.88
IUPAC Name2,2-dibromo-2-cyano-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(Br)(Br)C#N
InChIInChI=1S/C5H6Br2N2O/c1-9(2)4(10)5(6,7)3-8/h1-2H3
InChIKeyHKDJTBOHXZGMLP-UHFFFAOYSA-N
XLogP1.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.92
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dibromo-2-cyano-N,N-dimethylacetamide?
The IUPAC name of 2,2-dibromo-2-cyano-N,N-dimethylacetamide (CID 12746014) is 2,2-dibromo-2-cyano-N,N-dimethylacetamide.
What is the SMILES notation for 2,2-dibromo-2-cyano-N,N-dimethylacetamide?
The canonical SMILES for 2,2-dibromo-2-cyano-N,N-dimethylacetamide is CN(C)C(=O)C(Br)(Br)C#N.
What is the InChIKey of 2,2-dibromo-2-cyano-N,N-dimethylacetamide?
The InChIKey is HKDJTBOHXZGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2N2O/c1-9(2)4(10)5(6,7)3-8/h1-2H3.
What are the key properties of 2,2-dibromo-2-cyano-N,N-dimethylacetamide?
2,2-dibromo-2-cyano-N,N-dimethylacetamide has a molecular weight of 269.92 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-cyano-N,N-dimethylacetamide is sourced from PubChem (CID 12746014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).