cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate

C14H15NO2 — CID 75450845

IUPACcyclobutyl 2-[2-(cyanomethyl)phenyl]acetate
SMILESN#CCc1ccccc1CC(=O)OC1CCC1
InChIInChI=1S/C14H15NO2/c15-9-8-11-4-1-2-5-12(11)10-14(16)17-13-6-3-7-13/h1-2,4-5,13H,3,6-8,10H2
InChIKeyGIXLXQIXDITFMR-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.39
Rot. Bonds4

About cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate

cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate (PubChem CID 75450845) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[2-(cyanomethyl)phenyl]acetate
PubChem CID75450845
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namecyclobutyl 2-[2-(cyanomethyl)phenyl]acetate
SMILESN#CCc1ccccc1CC(=O)OC1CCC1
InChIInChI=1S/C14H15NO2/c15-9-8-11-4-1-2-5-12(11)10-14(16)17-13-6-3-7-13/h1-2,4-5,13H,3,6-8,10H2
InChIKeyGIXLXQIXDITFMR-UHFFFAOYSA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate?
The IUPAC name of cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate (CID 75450845) is cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate.
What is the SMILES notation for cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate?
The canonical SMILES for cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate is N#CCc1ccccc1CC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate?
The InChIKey is GIXLXQIXDITFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c15-9-8-11-4-1-2-5-12(11)10-14(16)17-13-6-3-7-13/h1-2,4-5,13H,3,6-8,10H2.
What are the key properties of cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate?
cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate has a molecular weight of 229.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[2-(cyanomethyl)phenyl]acetate is sourced from PubChem (CID 75450845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).