2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile

C13H15NO3 — CID 82128978

IUPAC2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESCCOc1ccccc1C1OCC(CC#N)O1
InChIInChI=1S/C13H15NO3/c1-2-15-12-6-4-3-5-11(12)13-16-9-10(17-13)7-8-14/h3-6,10,13H,2,7,9H2,1H3
InChIKeyMXWLFWNOYKJKAM-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds4

About 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile

2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 82128978) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
PubChem CID82128978
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESCCOc1ccccc1C1OCC(CC#N)O1
InChIInChI=1S/C13H15NO3/c1-2-15-12-6-4-3-5-11(12)13-16-9-10(17-13)7-8-14/h3-6,10,13H,2,7,9H2,1H3
InChIKeyMXWLFWNOYKJKAM-UHFFFAOYSA-N
XLogP2.41
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile (CID 82128978) is 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile is CCOc1ccccc1C1OCC(CC#N)O1.
What is the InChIKey of 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is MXWLFWNOYKJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-15-12-6-4-3-5-11(12)13-16-9-10(17-13)7-8-14/h3-6,10,13H,2,7,9H2,1H3.
What are the key properties of 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyphenyl)-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 82128978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).