3-benzoyl-2-methyl-2H-pyran-5-one

C13H12O3 — CID 122373788

IUPAC3-benzoyl-2-methyl-2H-pyran-5-one
SMILESCC1OCC(=O)C=C1C(=O)c1ccccc1
InChIInChI=1S/C13H12O3/c1-9-12(7-11(14)8-16-9)13(15)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyJYKDMXOXMPNFST-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.78
Rot. Bonds2

About 3-benzoyl-2-methyl-2H-pyran-5-one

3-benzoyl-2-methyl-2H-pyran-5-one (PubChem CID 122373788) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-benzoyl-2-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name3-benzoyl-2-methyl-2H-pyran-5-one
PubChem CID122373788
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-benzoyl-2-methyl-2H-pyran-5-one
SMILESCC1OCC(=O)C=C1C(=O)c1ccccc1
InChIInChI=1S/C13H12O3/c1-9-12(7-11(14)8-16-9)13(15)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyJYKDMXOXMPNFST-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorobenzoyl)-2-methyl-2H-pyran-5-one
CID 122373784
(1-methyl-1,3-dihydro-2-benzofuran-5-yl)-phenylmethanone
CID 25187487
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
[4-(1,3-dioxolan-2-yl)phenyl]-phenylmethanone
CID 24726701
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
acetic acid;diphenylmethanone;hydrate
CID 161284686
2,2-dimethylpropane;diphenylmethanone
CID 159191976

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-methyl-2H-pyran-5-one?
The IUPAC name of 3-benzoyl-2-methyl-2H-pyran-5-one (CID 122373788) is 3-benzoyl-2-methyl-2H-pyran-5-one.
What is the SMILES notation for 3-benzoyl-2-methyl-2H-pyran-5-one?
The canonical SMILES for 3-benzoyl-2-methyl-2H-pyran-5-one is CC1OCC(=O)C=C1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-methyl-2H-pyran-5-one?
The InChIKey is JYKDMXOXMPNFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9-12(7-11(14)8-16-9)13(15)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 3-benzoyl-2-methyl-2H-pyran-5-one?
3-benzoyl-2-methyl-2H-pyran-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-methyl-2H-pyran-5-one is sourced from PubChem (CID 122373788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).