acetonitrile;2-bromoacetyl bromide

C4H5Br2NO — CID 87256669

IUPACacetonitrile;2-bromoacetyl bromide
SMILESCC#N.O=C(Br)CBr
InChIInChI=1S/C2H2Br2O.C2H3N/c3-1-2(4)5;1-2-3/h1H2;1H3
InChIKeyDFUABQMYNBPQQZ-UHFFFAOYSA-N
MW242.90 g/mol
LogP1.83
Rot. Bonds1

About acetonitrile;2-bromoacetyl bromide

acetonitrile;2-bromoacetyl bromide (PubChem CID 87256669) has the molecular formula C4H5Br2NO and a molecular weight of 242.90 g/mol. Its IUPAC name is acetonitrile;2-bromoacetyl bromide.

Molecular Properties

Compound Nameacetonitrile;2-bromoacetyl bromide
PubChem CID87256669
Molecular FormulaC4H5Br2NO
Molecular Weight242.90 g/mol
Exact Mass240.87
IUPAC Nameacetonitrile;2-bromoacetyl bromide
SMILESCC#N.O=C(Br)CBr
InChIInChI=1S/C2H2Br2O.C2H3N/c3-1-2(4)5;1-2-3/h1H2;1H3
InChIKeyDFUABQMYNBPQQZ-UHFFFAOYSA-N
XLogP1.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.90
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetonitrile;acetyl bromide
CID 174980514

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bromoacetyl bromide?
The IUPAC name of acetonitrile;2-bromoacetyl bromide (CID 87256669) is acetonitrile;2-bromoacetyl bromide.
What is the SMILES notation for acetonitrile;2-bromoacetyl bromide?
The canonical SMILES for acetonitrile;2-bromoacetyl bromide is CC#N.O=C(Br)CBr.
What is the InChIKey of acetonitrile;2-bromoacetyl bromide?
The InChIKey is DFUABQMYNBPQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Br2O.C2H3N/c3-1-2(4)5;1-2-3/h1H2;1H3.
What are the key properties of acetonitrile;2-bromoacetyl bromide?
acetonitrile;2-bromoacetyl bromide has a molecular weight of 242.90 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bromoacetyl bromide is sourced from PubChem (CID 87256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).