1-phenylpropane-1,2-dione

C9H8O2 — CID 11363

IUPAC1-phenylpropane-1,2-dione
SMILESCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyBVQVLAIMHVDZEL-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.46
Rot. Bonds2

About 1-phenylpropane-1,2-dione

1-phenylpropane-1,2-dione (PubChem CID 11363) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 1-phenylpropane-1,2-dione.

Molecular Properties

Compound Name1-phenylpropane-1,2-dione
PubChem CID11363
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name1-phenylpropane-1,2-dione
SMILESCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyBVQVLAIMHVDZEL-UHFFFAOYSA-N
XLogP1.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropane-1,2-dione?
The IUPAC name of 1-phenylpropane-1,2-dione (CID 11363) is 1-phenylpropane-1,2-dione.
What is the SMILES notation for 1-phenylpropane-1,2-dione?
The canonical SMILES for 1-phenylpropane-1,2-dione is CC(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-phenylpropane-1,2-dione?
The InChIKey is BVQVLAIMHVDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 1-phenylpropane-1,2-dione?
1-phenylpropane-1,2-dione has a molecular weight of 148.16 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropane-1,2-dione is sourced from PubChem (CID 11363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).