2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile

C13H11N3O2 — CID 124725163

IUPAC2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCN1C[C@H](c2cccc(O)c2)OC1=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-16-8-12(9-3-2-4-11(17)5-9)18-13(16)10(6-14)7-15/h2-5,12,17H,8H2,1H3/t12-/m1/s1
InChIKeyZLDAJEYACLZXQL-GFCCVEGCSA-N
MW241.25 g/mol
LogP1.65
Rot. Bonds1

About 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile

2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile (PubChem CID 124725163) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
PubChem CID124725163
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESCN1C[C@H](c2cccc(O)c2)OC1=C(C#N)C#N
InChIInChI=1S/C13H11N3O2/c1-16-8-12(9-3-2-4-11(17)5-9)18-13(16)10(6-14)7-15/h2-5,12,17H,8H2,1H3/t12-/m1/s1
InChIKeyZLDAJEYACLZXQL-GFCCVEGCSA-N
XLogP1.65
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile (CID 124725163) is 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile is CN1C[C@H](c2cccc(O)c2)OC1=C(C#N)C#N.
What is the InChIKey of 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The InChIKey is ZLDAJEYACLZXQL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-16-8-12(9-3-2-4-11(17)5-9)18-13(16)10(6-14)7-15/h2-5,12,17H,8H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile has a molecular weight of 241.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(3-hydroxyphenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 124725163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).