4-bromo-1-phenylpentan-3-one

C11H13BrO — CID 121216753

IUPAC4-bromo-1-phenylpentan-3-one
SMILESCC(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C11H13BrO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyJZKNEMXJTYPVJQ-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-1-phenylpentan-3-one

4-bromo-1-phenylpentan-3-one (PubChem CID 121216753) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 4-bromo-1-phenylpentan-3-one.

Molecular Properties

Compound Name4-bromo-1-phenylpentan-3-one
PubChem CID121216753
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name4-bromo-1-phenylpentan-3-one
SMILESCC(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C11H13BrO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyJZKNEMXJTYPVJQ-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-1-phenylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-1-phenylhexan-3-one
CID 71072308
(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
4-hydroxy-1-phenylhexan-3-one
CID 103453087
1-phenyl-4-phenylsulfanylpentan-3-one
CID 134935307
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate
CID 88780381
2-hydroxy-1,5-diphenylpentan-3-one
CID 14469744
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
2-methyl-7-phenylheptan-3-one
CID 13129845
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenylpentan-3-one?
The IUPAC name of 4-bromo-1-phenylpentan-3-one (CID 121216753) is 4-bromo-1-phenylpentan-3-one.
What is the SMILES notation for 4-bromo-1-phenylpentan-3-one?
The canonical SMILES for 4-bromo-1-phenylpentan-3-one is CC(Br)C(=O)CCc1ccccc1.
What is the InChIKey of 4-bromo-1-phenylpentan-3-one?
The InChIKey is JZKNEMXJTYPVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-bromo-1-phenylpentan-3-one?
4-bromo-1-phenylpentan-3-one has a molecular weight of 241.13 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenylpentan-3-one is sourced from PubChem (CID 121216753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).