5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one

C13H12N2O2 — CID 135400192

IUPAC5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one
SMILESC#CC/N=C1/NC(=O)C(c2ccccc2C)O1
InChIInChI=1S/C13H12N2O2/c1-3-8-14-13-15-12(16)11(17-13)10-7-5-4-6-9(10)2/h1,4-7,11H,8H2,2H3,(H,14,15,16)
InChIKeyVZHPEDPLXFLTJL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.17
Rot. Bonds2

About 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one

5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one (PubChem CID 135400192) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one
PubChem CID135400192
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one
SMILESC#CC/N=C1/NC(=O)C(c2ccccc2C)O1
InChIInChI=1S/C13H12N2O2/c1-3-8-14-13-15-12(16)11(17-13)10-7-5-4-6-9(10)2/h1,4-7,11H,8H2,2H3,(H,14,15,16)
InChIKeyVZHPEDPLXFLTJL-UHFFFAOYSA-N
XLogP1.17
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.17
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 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one?
The IUPAC name of 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one (CID 135400192) is 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one?
The canonical SMILES for 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one is C#CC/N=C1/NC(=O)C(c2ccccc2C)O1.
What is the InChIKey of 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one?
The InChIKey is VZHPEDPLXFLTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-8-14-13-15-12(16)11(17-13)10-7-5-4-6-9(10)2/h1,4-7,11H,8H2,2H3,(H,14,15,16).
What are the key properties of 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one?
5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one has a molecular weight of 228.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-2-prop-2-ynylimino-1,3-oxazolidin-4-one is sourced from PubChem (CID 135400192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).