3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one

C13H14N2O3 — CID 171616357

IUPAC3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one
SMILESC#CCNc1ccc(N2CCOC2=O)cc1OC
InChIInChI=1S/C13H14N2O3/c1-3-6-14-11-5-4-10(9-12(11)17-2)15-7-8-18-13(15)16/h1,4-5,9,14H,6-8H2,2H3
InChIKeyCMCQGWLOIXTEPA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.70
Rot. Bonds4

About 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one

3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one (PubChem CID 171616357) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one
PubChem CID171616357
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one
SMILESC#CCNc1ccc(N2CCOC2=O)cc1OC
InChIInChI=1S/C13H14N2O3/c1-3-6-14-11-5-4-10(9-12(11)17-2)15-7-8-18-13(15)16/h1,4-5,9,14H,6-8H2,2H3
InChIKeyCMCQGWLOIXTEPA-UHFFFAOYSA-N
XLogP1.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one (CID 171616357) is 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one is C#CCNc1ccc(N2CCOC2=O)cc1OC.
What is the InChIKey of 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is CMCQGWLOIXTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-6-14-11-5-4-10(9-12(11)17-2)15-7-8-18-13(15)16/h1,4-5,9,14H,6-8H2,2H3.
What are the key properties of 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one?
3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(prop-2-ynylamino)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171616357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).