2-bromo-1-phenylpropan-1-one;ethane

C11H15BrO — CID 91095802

IUPAC2-bromo-1-phenylpropan-1-one;ethane
SMILESCC.CC(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrO.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-7H,1H3;1-2H3
InChIKeyRVWRCOOOFJXLAS-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.68
Rot. Bonds2

About 2-bromo-1-phenylpropan-1-one;ethane

2-bromo-1-phenylpropan-1-one;ethane (PubChem CID 91095802) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 2-bromo-1-phenylpropan-1-one;ethane.

Molecular Properties

Compound Name2-bromo-1-phenylpropan-1-one;ethane
PubChem CID91095802
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name2-bromo-1-phenylpropan-1-one;ethane
SMILESCC.CC(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrO.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-7H,1H3;1-2H3
InChIKeyRVWRCOOOFJXLAS-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
CID 86316487
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-anilino-1-phenylpropan-1-one
CID 577481
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
CID 164683734
2-(2-bromoethoxy)-1-phenylpropan-1-one
CID 54435812

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylpropan-1-one;ethane?
The IUPAC name of 2-bromo-1-phenylpropan-1-one;ethane (CID 91095802) is 2-bromo-1-phenylpropan-1-one;ethane.
What is the SMILES notation for 2-bromo-1-phenylpropan-1-one;ethane?
The canonical SMILES for 2-bromo-1-phenylpropan-1-one;ethane is CC.CC(Br)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylpropan-1-one;ethane?
The InChIKey is RVWRCOOOFJXLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-7H,1H3;1-2H3.
What are the key properties of 2-bromo-1-phenylpropan-1-one;ethane?
2-bromo-1-phenylpropan-1-one;ethane has a molecular weight of 243.14 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylpropan-1-one;ethane is sourced from PubChem (CID 91095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).