acetonitrile;acetyl bromide;benzene

C10H12BrNO — CID 162000268

IUPACacetonitrile;acetyl bromide;benzene
SMILESCC#N.CC(=O)Br.c1ccccc1
InChIInChI=1S/C6H6.C2H3BrO.C2H3N/c1-2-4-6-5-3-1;1-2(3)4;1-2-3/h1-6H;1H3;1H3
InChIKeyYSCPEUGOTTUQQJ-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.14
Rot. Bonds

About acetonitrile;acetyl bromide;benzene

acetonitrile;acetyl bromide;benzene (PubChem CID 162000268) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is acetonitrile;acetyl bromide;benzene.

Molecular Properties

Compound Nameacetonitrile;acetyl bromide;benzene
PubChem CID162000268
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Nameacetonitrile;acetyl bromide;benzene
SMILESCC#N.CC(=O)Br.c1ccccc1
InChIInChI=1S/C6H6.C2H3BrO.C2H3N/c1-2-4-6-5-3-1;1-2(3)4;1-2-3/h1-6H;1H3;1H3
InChIKeyYSCPEUGOTTUQQJ-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 160679737
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CID 174837993
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CID 18955680
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Frequently Asked Questions

What is the IUPAC name of acetonitrile;acetyl bromide;benzene?
The IUPAC name of acetonitrile;acetyl bromide;benzene (CID 162000268) is acetonitrile;acetyl bromide;benzene.
What is the SMILES notation for acetonitrile;acetyl bromide;benzene?
The canonical SMILES for acetonitrile;acetyl bromide;benzene is CC#N.CC(=O)Br.c1ccccc1.
What is the InChIKey of acetonitrile;acetyl bromide;benzene?
The InChIKey is YSCPEUGOTTUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H3BrO.C2H3N/c1-2-4-6-5-3-1;1-2(3)4;1-2-3/h1-6H;1H3;1H3.
What are the key properties of acetonitrile;acetyl bromide;benzene?
acetonitrile;acetyl bromide;benzene has a molecular weight of 242.12 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;acetyl bromide;benzene is sourced from PubChem (CID 162000268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).