6-benzylpyran-2,4-dione

C12H10O3 — CID 146679880

IUPAC6-benzylpyran-2,4-dione
SMILESO=C1C=C(Cc2ccccc2)OC(=O)C1
InChIInChI=1S/C12H10O3/c13-10-7-11(15-12(14)8-10)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyQNTBNBRPGGNXHG-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.63
Rot. Bonds2

About 6-benzylpyran-2,4-dione

6-benzylpyran-2,4-dione (PubChem CID 146679880) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 6-benzylpyran-2,4-dione.

Molecular Properties

Compound Name6-benzylpyran-2,4-dione
PubChem CID146679880
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name6-benzylpyran-2,4-dione
SMILESO=C1C=C(Cc2ccccc2)OC(=O)C1
InChIInChI=1S/C12H10O3/c13-10-7-11(15-12(14)8-10)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2
InChIKeyQNTBNBRPGGNXHG-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 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 ≤ 51.63
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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Related Compounds

(4E)-3-benzyl-4-benzylidenecyclopent-2-en-1-one
CID 139180450
phenyl(113C)methylbenzene
CID 11194569
5-benzyl-2-benzofuran-1,3-dione
CID 12658460
3-benzyl-4-(bromomethyl)furan-2,5-dione
CID 11254515
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione
CID 123741998
potassium;benzylbenzene;hydride
CID 173011788
2-benzofuran-1,3-dione
CID 163894732
5-benzyl-3-(4-bromophenyl)-3H-furan-2-one
CID 141059461
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
3-benzyl-4-hydroxy-2H-furan-5-one
CID 15082540

Frequently Asked Questions

What is the IUPAC name of 6-benzylpyran-2,4-dione?
The IUPAC name of 6-benzylpyran-2,4-dione (CID 146679880) is 6-benzylpyran-2,4-dione.
What is the SMILES notation for 6-benzylpyran-2,4-dione?
The canonical SMILES for 6-benzylpyran-2,4-dione is O=C1C=C(Cc2ccccc2)OC(=O)C1.
What is the InChIKey of 6-benzylpyran-2,4-dione?
The InChIKey is QNTBNBRPGGNXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c13-10-7-11(15-12(14)8-10)6-9-4-2-1-3-5-9/h1-5,7H,6,8H2.
What are the key properties of 6-benzylpyran-2,4-dione?
6-benzylpyran-2,4-dione has a molecular weight of 202.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylpyran-2,4-dione is sourced from PubChem (CID 146679880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).