bromozinc(1+);1-phenylprop-2-yn-1-one

C9H5BrOZn — CID 135085704

IUPACbromozinc(1+);1-phenylprop-2-yn-1-one
SMILES[C-]#CC(=O)c1ccccc1.[Zn+]Br
InChIInChI=1S/C9H5O.BrH.Zn/c1-2-9(10)8-6-4-3-5-7-8;;/h3-7H;1H;/q-1;;+2/p-1
InChIKeyUNGBDWMVPLAXKK-UHFFFAOYSA-M
MW274.43 g/mol
LogP2.30
Rot. Bonds1

About bromozinc(1+);1-phenylprop-2-yn-1-one

bromozinc(1+);1-phenylprop-2-yn-1-one (PubChem CID 135085704) has the molecular formula C9H5BrOZn and a molecular weight of 274.43 g/mol. Its IUPAC name is bromozinc(1+);1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Namebromozinc(1+);1-phenylprop-2-yn-1-one
PubChem CID135085704
Molecular FormulaC9H5BrOZn
Molecular Weight274.43 g/mol
Exact Mass271.88
IUPAC Namebromozinc(1+);1-phenylprop-2-yn-1-one
SMILES[C-]#CC(=O)c1ccccc1.[Zn+]Br
InChIInChI=1S/C9H5O.BrH.Zn/c1-2-9(10)8-6-4-3-5-7-8;;/h3-7H;1H;/q-1;;+2/p-1
InChIKeyUNGBDWMVPLAXKK-UHFFFAOYSA-M
XLogP2.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
benzoyl bromide
CID 12056
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
diphenylmethanone
CID 3102
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
4-fluoro-1-phenylbut-2-yn-1-one
CID 67741597
1-phenylpenta-2,4-diyn-1-one
CID 592950
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);1-phenylprop-2-yn-1-one?
The IUPAC name of bromozinc(1+);1-phenylprop-2-yn-1-one (CID 135085704) is bromozinc(1+);1-phenylprop-2-yn-1-one.
What is the SMILES notation for bromozinc(1+);1-phenylprop-2-yn-1-one?
The canonical SMILES for bromozinc(1+);1-phenylprop-2-yn-1-one is [C-]#CC(=O)c1ccccc1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);1-phenylprop-2-yn-1-one?
The InChIKey is UNGBDWMVPLAXKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5O.BrH.Zn/c1-2-9(10)8-6-4-3-5-7-8;;/h3-7H;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);1-phenylprop-2-yn-1-one?
bromozinc(1+);1-phenylprop-2-yn-1-one has a molecular weight of 274.43 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);1-phenylprop-2-yn-1-one is sourced from PubChem (CID 135085704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).