5-methylpyran-2-one

C6H6O2 — CID 642785

IUPAC5-methylpyran-2-one
SMILESCc1ccc(=O)oc1
InChIInChI=1S/C6H6O2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKeyTVJVIYLWQZECEQ-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.95
Rot. Bonds

About 5-methylpyran-2-one

5-methylpyran-2-one (PubChem CID 642785) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 5-methylpyran-2-one.

Molecular Properties

Compound Name5-methylpyran-2-one
PubChem CID642785
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name5-methylpyran-2-one
SMILESCc1ccc(=O)oc1
InChIInChI=1S/C6H6O2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKeyTVJVIYLWQZECEQ-UHFFFAOYSA-N
XLogP0.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylpyran-2-one?
The IUPAC name of 5-methylpyran-2-one (CID 642785) is 5-methylpyran-2-one.
What is the SMILES notation for 5-methylpyran-2-one?
The canonical SMILES for 5-methylpyran-2-one is Cc1ccc(=O)oc1.
What is the InChIKey of 5-methylpyran-2-one?
The InChIKey is TVJVIYLWQZECEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3.
What are the key properties of 5-methylpyran-2-one?
5-methylpyran-2-one has a molecular weight of 110.11 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyran-2-one is sourced from PubChem (CID 642785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).