2-bromo-1-phenylethanone

C8H7BrO — CID 6259

IUPAC2-bromo-1-phenylethanone
SMILESO=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLIGACIXOYTUXAW-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.26
Rot. Bonds2

About 2-bromo-1-phenylethanone

2-bromo-1-phenylethanone (PubChem CID 6259) has the molecular formula C8H7BrO and a molecular weight of 199.05 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-1-phenylethanone
PubChem CID6259
Molecular FormulaC8H7BrO
Molecular Weight199.05 g/mol
Exact Mass197.97
IUPAC Name2-bromo-1-phenylethanone
SMILESO=C(CBr)c1ccccc1
InChIInChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLIGACIXOYTUXAW-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 52.26
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-phenylethanone?
The IUPAC name of 2-bromo-1-phenylethanone (CID 6259) is 2-bromo-1-phenylethanone.
What is the SMILES notation for 2-bromo-1-phenylethanone?
The canonical SMILES for 2-bromo-1-phenylethanone is O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone?
The InChIKey is LIGACIXOYTUXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-bromo-1-phenylethanone?
2-bromo-1-phenylethanone has a molecular weight of 199.05 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone is sourced from PubChem (CID 6259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).