2-benzoylcyclopentane-1,3-dione

C12H10O3 — CID 15625879

IUPAC2-benzoylcyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C12H10O3/c13-9-6-7-10(14)11(9)12(15)8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyJRIKYQQBGJNJMP-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.42
Rot. Bonds2

About 2-benzoylcyclopentane-1,3-dione

2-benzoylcyclopentane-1,3-dione (PubChem CID 15625879) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-benzoylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-benzoylcyclopentane-1,3-dione
PubChem CID15625879
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name2-benzoylcyclopentane-1,3-dione
SMILESO=C1CCC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C12H10O3/c13-9-6-7-10(14)11(9)12(15)8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyJRIKYQQBGJNJMP-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoylcyclopentane-1,3-dione?
The IUPAC name of 2-benzoylcyclopentane-1,3-dione (CID 15625879) is 2-benzoylcyclopentane-1,3-dione.
What is the SMILES notation for 2-benzoylcyclopentane-1,3-dione?
The canonical SMILES for 2-benzoylcyclopentane-1,3-dione is O=C1CCC(=O)C1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoylcyclopentane-1,3-dione?
The InChIKey is JRIKYQQBGJNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c13-9-6-7-10(14)11(9)12(15)8-4-2-1-3-5-8/h1-5,11H,6-7H2.
What are the key properties of 2-benzoylcyclopentane-1,3-dione?
2-benzoylcyclopentane-1,3-dione has a molecular weight of 202.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylcyclopentane-1,3-dione is sourced from PubChem (CID 15625879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).