3-bromo-2-methoxy-1-phenylpropan-1-one

C10H11BrO2 — CID 14063307

IUPAC3-bromo-2-methoxy-1-phenylpropan-1-one
SMILESCOC(CBr)C(=O)c1ccccc1
InChIInChI=1S/C10H11BrO2/c1-13-9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyXLULFOQOCNGLNG-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.28
Rot. Bonds4

About 3-bromo-2-methoxy-1-phenylpropan-1-one

3-bromo-2-methoxy-1-phenylpropan-1-one (PubChem CID 14063307) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 3-bromo-2-methoxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-bromo-2-methoxy-1-phenylpropan-1-one
PubChem CID14063307
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name3-bromo-2-methoxy-1-phenylpropan-1-one
SMILESCOC(CBr)C(=O)c1ccccc1
InChIInChI=1S/C10H11BrO2/c1-13-9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyXLULFOQOCNGLNG-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
5-chloro-2-methoxy-1-phenylpentan-1-one
CID 140969043
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-1-phenylpropan-1-one?
The IUPAC name of 3-bromo-2-methoxy-1-phenylpropan-1-one (CID 14063307) is 3-bromo-2-methoxy-1-phenylpropan-1-one.
What is the SMILES notation for 3-bromo-2-methoxy-1-phenylpropan-1-one?
The canonical SMILES for 3-bromo-2-methoxy-1-phenylpropan-1-one is COC(CBr)C(=O)c1ccccc1.
What is the InChIKey of 3-bromo-2-methoxy-1-phenylpropan-1-one?
The InChIKey is XLULFOQOCNGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-13-9(7-11)10(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of 3-bromo-2-methoxy-1-phenylpropan-1-one?
3-bromo-2-methoxy-1-phenylpropan-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-1-phenylpropan-1-one is sourced from PubChem (CID 14063307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).