2-bromo-1-phenylpropan-1-one

C9H9BrO — CID 16452

IUPAC2-bromo-1-phenylpropan-1-one
SMILESCC(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyWPDWOCRJBPXJFM-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.65
Rot. Bonds2

About 2-bromo-1-phenylpropan-1-one

2-bromo-1-phenylpropan-1-one (PubChem CID 16452) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-bromo-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-phenylpropan-1-one
PubChem CID16452
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-bromo-1-phenylpropan-1-one
SMILESCC(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyWPDWOCRJBPXJFM-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylpropan-1-one?
The IUPAC name of 2-bromo-1-phenylpropan-1-one (CID 16452) is 2-bromo-1-phenylpropan-1-one.
What is the SMILES notation for 2-bromo-1-phenylpropan-1-one?
The canonical SMILES for 2-bromo-1-phenylpropan-1-one is CC(Br)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylpropan-1-one?
The InChIKey is WPDWOCRJBPXJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-bromo-1-phenylpropan-1-one?
2-bromo-1-phenylpropan-1-one has a molecular weight of 213.07 g/mol, XLogP of 2.65, 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 is sourced from PubChem (CID 16452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).