2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile

C13H12N2O2 — CID 138964179

IUPAC2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile
SMILESN#CC(C#N)[C@@H](c1ccccc1)C1OCCO1
InChIInChI=1S/C13H12N2O2/c14-8-11(9-15)12(13-16-6-7-17-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7H2/t12-/m1/s1
InChIKeyIPUBEXYBUFJRBX-GFCCVEGCSA-N
MW228.25 g/mol
LogP1.81
Rot. Bonds3

About 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile

2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile (PubChem CID 138964179) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile
PubChem CID138964179
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile
SMILESN#CC(C#N)[C@@H](c1ccccc1)C1OCCO1
InChIInChI=1S/C13H12N2O2/c14-8-11(9-15)12(13-16-6-7-17-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7H2/t12-/m1/s1
InChIKeyIPUBEXYBUFJRBX-GFCCVEGCSA-N
XLogP1.81
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile (CID 138964179) is 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile is N#CC(C#N)[C@@H](c1ccccc1)C1OCCO1.
What is the InChIKey of 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile?
The InChIKey is IPUBEXYBUFJRBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-8-11(9-15)12(13-16-6-7-17-13)10-4-2-1-3-5-10/h1-5,11-13H,6-7H2/t12-/m1/s1.
What are the key properties of 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile?
2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile has a molecular weight of 228.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-1,3-dioxolan-2-yl(phenyl)methyl]propanedinitrile is sourced from PubChem (CID 138964179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).