5-bromo-5-phenylpentan-2-one

C11H13BrO — CID 70081529

IUPAC5-bromo-5-phenylpentan-2-one
SMILESCC(=O)CCC(Br)c1ccccc1
InChIInChI=1S/C11H13BrO/c1-9(13)7-8-11(12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPLRVQDIJWYYFPY-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.49
Rot. Bonds4

About 5-bromo-5-phenylpentan-2-one

5-bromo-5-phenylpentan-2-one (PubChem CID 70081529) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 5-bromo-5-phenylpentan-2-one.

Molecular Properties

Compound Name5-bromo-5-phenylpentan-2-one
PubChem CID70081529
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name5-bromo-5-phenylpentan-2-one
SMILESCC(=O)CCC(Br)c1ccccc1
InChIInChI=1S/C11H13BrO/c1-9(13)7-8-11(12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPLRVQDIJWYYFPY-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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 5-bromo-5-phenylpentan-2-one?
The IUPAC name of 5-bromo-5-phenylpentan-2-one (CID 70081529) is 5-bromo-5-phenylpentan-2-one.
What is the SMILES notation for 5-bromo-5-phenylpentan-2-one?
The canonical SMILES for 5-bromo-5-phenylpentan-2-one is CC(=O)CCC(Br)c1ccccc1.
What is the InChIKey of 5-bromo-5-phenylpentan-2-one?
The InChIKey is PLRVQDIJWYYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-9(13)7-8-11(12)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 5-bromo-5-phenylpentan-2-one?
5-bromo-5-phenylpentan-2-one has a molecular weight of 241.13 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-phenylpentan-2-one is sourced from PubChem (CID 70081529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).