acetonitrile;acetyl bromide

C4H6BrNO — CID 174980514

IUPACacetonitrile;acetyl bromide
SMILESCC#N.CC(=O)Br
InChIInChI=1S/C2H3BrO.C2H3N/c1-2(3)4;1-2-3/h1H3;1H3
InChIKeyQXOFKWDIWYCBAW-UHFFFAOYSA-N
MW164.00 g/mol
LogP1.46
Rot. Bonds

About acetonitrile;acetyl bromide

acetonitrile;acetyl bromide (PubChem CID 174980514) has the molecular formula C4H6BrNO and a molecular weight of 164.00 g/mol. Its IUPAC name is acetonitrile;acetyl bromide.

Molecular Properties

Compound Nameacetonitrile;acetyl bromide
PubChem CID174980514
Molecular FormulaC4H6BrNO
Molecular Weight164.00 g/mol
Exact Mass162.96
IUPAC Nameacetonitrile;acetyl bromide
SMILESCC#N.CC(=O)Br
InChIInChI=1S/C2H3BrO.C2H3N/c1-2(3)4;1-2-3/h1H3;1H3
InChIKeyQXOFKWDIWYCBAW-UHFFFAOYSA-N
XLogP1.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.00
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;acetyl bromide?
The IUPAC name of acetonitrile;acetyl bromide (CID 174980514) is acetonitrile;acetyl bromide.
What is the SMILES notation for acetonitrile;acetyl bromide?
The canonical SMILES for acetonitrile;acetyl bromide is CC#N.CC(=O)Br.
What is the InChIKey of acetonitrile;acetyl bromide?
The InChIKey is QXOFKWDIWYCBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BrO.C2H3N/c1-2(3)4;1-2-3/h1H3;1H3.
What are the key properties of acetonitrile;acetyl bromide?
acetonitrile;acetyl bromide has a molecular weight of 164.00 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;acetyl bromide is sourced from PubChem (CID 174980514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).