2-bromo-1-(4-chlorophenyl)propan-1-one

C9H8BrClO — CID 3788219

IUPAC2-bromo-1-(4-chlorophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeySAKMPXRILWVZEG-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.31
Rot. Bonds2

About 2-bromo-1-(4-chlorophenyl)propan-1-one

2-bromo-1-(4-chlorophenyl)propan-1-one (PubChem CID 3788219) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-chlorophenyl)propan-1-one
PubChem CID3788219
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name2-bromo-1-(4-chlorophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeySAKMPXRILWVZEG-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.31
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-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-chlorophenyl)propan-1-one (CID 3788219) is 2-bromo-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-chlorophenyl)propan-1-one is CC(Br)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-1-(4-chlorophenyl)propan-1-one?
The InChIKey is SAKMPXRILWVZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of 2-bromo-1-(4-chlorophenyl)propan-1-one?
2-bromo-1-(4-chlorophenyl)propan-1-one has a molecular weight of 247.52 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 3788219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).