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

C12H9N3O — CID 124725141

IUPAC2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NC[C@H](c2ccccc2)O1
InChIInChI=1S/C12H9N3O/c13-6-10(7-14)12-15-8-11(16-12)9-4-2-1-3-5-9/h1-5,11,15H,8H2/t11-/m1/s1
InChIKeyWKBCLLIFAIYLPC-LLVKDONJSA-N
MW211.22 g/mol
LogP1.61
Rot. Bonds1

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

2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile (PubChem CID 124725141) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile
PubChem CID124725141
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NC[C@H](c2ccccc2)O1
InChIInChI=1S/C12H9N3O/c13-6-10(7-14)12-15-8-11(16-12)9-4-2-1-3-5-9/h1-5,11,15H,8H2/t11-/m1/s1
InChIKeyWKBCLLIFAIYLPC-LLVKDONJSA-N
XLogP1.61
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-1,3-oxazolidine-2-thione
CID 10397377
2-methylpropane;(5R)-5-phenyl-1,3-oxazolidin-2-one
CID 158495868
8-methyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 59679612
2,6-diphenylmorpholine
CID 43381979
(2R,6S)-6-phenyloxane-2-carbonitrile
CID 58035350
6-methylsulfanyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82355438
2-phenyloxirane
CID 7276
5-phenyloxolane-2,3-dione
CID 14450727
7-methyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 102196486
2-[(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355270
(5S)-5-(3-methylphenyl)-1,3-oxazolidin-2-one
CID 69282063
(2R,4S)-2-phenyl-3,4-dihydro-2H-chromene-4-carbonitrile
CID 62707492

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile (CID 124725141) is 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1NC[C@H](c2ccccc2)O1.
What is the InChIKey of 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
The InChIKey is WKBCLLIFAIYLPC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H9N3O/c13-6-10(7-14)12-15-8-11(16-12)9-4-2-1-3-5-9/h1-5,11,15H,8H2/t11-/m1/s1.
What are the key properties of 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile?
2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile has a molecular weight of 211.22 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-phenyl-1,3-oxazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 124725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).