2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile

C15H19NO2 — CID 175369356

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OC(c2ccc(CC#N)cc2)OC1(C)C
InChIInChI=1S/C15H19NO2/c1-14(2)15(3,4)18-13(17-14)12-7-5-11(6-8-12)9-10-16/h5-8,13H,9H2,1-4H3
InChIKeyYHLBLGLKAJVOKD-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.36
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile

2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile (PubChem CID 175369356) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile
PubChem CID175369356
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OC(c2ccc(CC#N)cc2)OC1(C)C
InChIInChI=1S/C15H19NO2/c1-14(2)15(3,4)18-13(17-14)12-7-5-11(6-8-12)9-10-16/h5-8,13H,9H2,1-4H3
InChIKeyYHLBLGLKAJVOKD-UHFFFAOYSA-N
XLogP3.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile (CID 175369356) is 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile is CC1(C)OC(c2ccc(CC#N)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile?
The InChIKey is YHLBLGLKAJVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-14(2)15(3,4)18-13(17-14)12-7-5-11(6-8-12)9-10-16/h5-8,13H,9H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile?
2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 175369356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).