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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Related Compounds

(2R,4R)-4-(chloromethyl)-2-(2-methoxyphenyl)-1,3-dioxolane
CID 36690087
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82134116
2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 117170025
5-(2-ethoxyphenyl)-2,2-dimethyl-1,3-oxazolidine
CID 82286548
[(2R,4S)-2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol
CID 94253898
[(2S,4S)-2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol
CID 94253899
2-(2-ethoxyphenyl)-2,3-dihydropyran-4-one
CID 15445237
2-(2-ethoxyphenyl)-4,4-dimethyl-1,3-oxazolidine
CID 82114526
2-(2-ethoxyphenyl)-1,3-dioxol-4-ol
CID 70227941
3-(2-ethoxyphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 82024495
4-[(2S)-butan-2-yl]-2-(2-methoxyphenyl)-1,3-dioxolane
CID 71122177
cis-(1S,2S)-2-(2-ethoxyphenyl)cyclopropan-1-amine
CID 39236728

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).