2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile

C18H15NO2 — CID 57184847

IUPAC2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile
SMILESN#CC(C1=COC(Cc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H15NO2/c19-12-16(15-9-5-2-6-10-15)17-13-20-18(21-17)11-14-7-3-1-4-8-14/h1-10,13,16,18H,11H2
InChIKeyYNRPMTJVOUOCLE-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.75
Rot. Bonds4

About 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile

2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile (PubChem CID 57184847) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile
PubChem CID57184847
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile
SMILESN#CC(C1=COC(Cc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H15NO2/c19-12-16(15-9-5-2-6-10-15)17-13-20-18(21-17)11-14-7-3-1-4-8-14/h1-10,13,16,18H,11H2
InChIKeyYNRPMTJVOUOCLE-UHFFFAOYSA-N
XLogP3.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile (CID 57184847) is 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile is N#CC(C1=COC(Cc2ccccc2)O1)c1ccccc1.
What is the InChIKey of 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile?
The InChIKey is YNRPMTJVOUOCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-12-16(15-9-5-2-6-10-15)17-13-20-18(21-17)11-14-7-3-1-4-8-14/h1-10,13,16,18H,11H2.
What are the key properties of 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile?
2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-dioxol-4-yl)-2-phenylacetonitrile is sourced from PubChem (CID 57184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).