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

C11H11NO3 — CID 117170025

IUPAC2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(c2ccc(O)cc2)O1
InChIInChI=1S/C11H11NO3/c12-6-5-10-7-14-11(15-10)8-1-3-9(13)4-2-8/h1-4,10-11,13H,5,7H2
InChIKeyNBLBYJMOUFINEJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.72
Rot. Bonds2

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

2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117170025) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117170025
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(c2ccc(O)cc2)O1
InChIInChI=1S/C11H11NO3/c12-6-5-10-7-14-11(15-10)8-1-3-9(13)4-2-8/h1-4,10-11,13H,5,7H2
InChIKeyNBLBYJMOUFINEJ-UHFFFAOYSA-N
XLogP1.72
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile (CID 117170025) is 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(c2ccc(O)cc2)O1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is NBLBYJMOUFINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c12-6-5-10-7-14-11(15-10)8-1-3-9(13)4-2-8/h1-4,10-11,13H,5,7H2.
What are the key properties of 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile?
2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 205.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117170025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).