2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one

C14H14N2O2 — CID 135400195

IUPAC2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one
SMILESC#CC(C)(C)/N=C1/NC(=O)C(c2ccccc2)O1
InChIInChI=1S/C14H14N2O2/c1-4-14(2,3)16-13-15-12(17)11(18-13)10-8-6-5-7-9-10/h1,5-9,11H,2-3H3,(H,15,16,17)
InChIKeyYRCKMRPUIXMLIR-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.64
Rot. Bonds2

About 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one

2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one (PubChem CID 135400195) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one
PubChem CID135400195
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one
SMILESC#CC(C)(C)/N=C1/NC(=O)C(c2ccccc2)O1
InChIInChI=1S/C14H14N2O2/c1-4-14(2,3)16-13-15-12(17)11(18-13)10-8-6-5-7-9-10/h1,5-9,11H,2-3H3,(H,15,16,17)
InChIKeyYRCKMRPUIXMLIR-UHFFFAOYSA-N
XLogP1.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one?
The IUPAC name of 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one (CID 135400195) is 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one.
What is the SMILES notation for 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one?
The canonical SMILES for 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one is C#CC(C)(C)/N=C1/NC(=O)C(c2ccccc2)O1.
What is the InChIKey of 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one?
The InChIKey is YRCKMRPUIXMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-4-14(2,3)16-13-15-12(17)11(18-13)10-8-6-5-7-9-10/h1,5-9,11H,2-3H3,(H,15,16,17).
What are the key properties of 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one?
2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one has a molecular weight of 242.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-3-yn-2-ylimino)-5-phenyl-1,3-oxazolidin-4-one is sourced from PubChem (CID 135400195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).