3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one

C15H20NO2+ — CID 87872883

IUPAC3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one
SMILESC=[N+]1C(CCCCC)C(=O)OC1c1ccccc1
InChIInChI=1S/C15H20NO2/c1-3-4-6-11-13-15(17)18-14(16(13)2)12-9-7-5-8-10-12/h5,7-10,13-14H,2-4,6,11H2,1H3/q+1
InChIKeyXMHOZLNGMCVEPM-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.90
Rot. Bonds5

About 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one

3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one (PubChem CID 87872883) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one.

Molecular Properties

Compound Name3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one
PubChem CID87872883
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one
SMILESC=[N+]1C(CCCCC)C(=O)OC1c1ccccc1
InChIInChI=1S/C15H20NO2/c1-3-4-6-11-13-15(17)18-14(16(13)2)12-9-7-5-8-10-12/h5,7-10,13-14H,2-4,6,11H2,1H3/q+1
InChIKeyXMHOZLNGMCVEPM-UHFFFAOYSA-N
XLogP2.90
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one?
The IUPAC name of 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one (CID 87872883) is 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one.
What is the SMILES notation for 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one?
The canonical SMILES for 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one is C=[N+]1C(CCCCC)C(=O)OC1c1ccccc1.
What is the InChIKey of 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one?
The InChIKey is XMHOZLNGMCVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO2/c1-3-4-6-11-13-15(17)18-14(16(13)2)12-9-7-5-8-10-12/h5,7-10,13-14H,2-4,6,11H2,1H3/q+1.
What are the key properties of 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one?
3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one has a molecular weight of 246.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-pentyl-2-phenyl-1,3-oxazolidin-3-ium-5-one is sourced from PubChem (CID 87872883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).