2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile

C13H13N3O — CID 13131086

IUPAC2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile
SMILESN#CCCN1OCC(C#N)C1c1ccccc1
InChIInChI=1S/C13H13N3O/c14-7-4-8-16-13(12(9-15)10-17-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,8,10H2
InChIKeyOUPIUPPEMPMIKQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.03
Rot. Bonds3

About 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile

2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile (PubChem CID 13131086) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile
PubChem CID13131086
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile
SMILESN#CCCN1OCC(C#N)C1c1ccccc1
InChIInChI=1S/C13H13N3O/c14-7-4-8-16-13(12(9-15)10-17-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,8,10H2
InChIKeyOUPIUPPEMPMIKQ-UHFFFAOYSA-N
XLogP2.03
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile?
The IUPAC name of 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile (CID 13131086) is 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile?
The canonical SMILES for 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile is N#CCCN1OCC(C#N)C1c1ccccc1.
What is the InChIKey of 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile?
The InChIKey is OUPIUPPEMPMIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-7-4-8-16-13(12(9-15)10-17-16)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,8,10H2.
What are the key properties of 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile?
2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile is sourced from PubChem (CID 13131086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).