2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one

C13H15NO2 — CID 175286813

IUPAC2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)OC1=O.C=Cc1ccccn1
InChIInChI=1S/C7H7N.C6H8O2/c1-2-7-5-3-4-6-8-7;1-4-3-5(2)8-6(4)7/h2-6H,1H2;5H,1,3H2,2H3
InChIKeyOHAYDPBENGCNFL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.60
Rot. Bonds1

About 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one

2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one (PubChem CID 175286813) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one
PubChem CID175286813
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)OC1=O.C=Cc1ccccn1
InChIInChI=1S/C7H7N.C6H8O2/c1-2-7-5-3-4-6-8-7;1-4-3-5(2)8-6(4)7/h2-6H,1H2;5H,1,3H2,2H3
InChIKeyOHAYDPBENGCNFL-UHFFFAOYSA-N
XLogP2.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one (CID 175286813) is 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one is C=C1CC(C)OC1=O.C=Cc1ccccn1.
What is the InChIKey of 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one?
The InChIKey is OHAYDPBENGCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N.C6H8O2/c1-2-7-5-3-4-6-8-7;1-4-3-5(2)8-6(4)7/h2-6H,1H2;5H,1,3H2,2H3.
What are the key properties of 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one?
2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 175286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).