[2-(cyanomethyl)phenyl] acetate

C10H9NO2 — CID 54239797

IUPAC[2-(cyanomethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC#N
InChIInChI=1S/C10H9NO2/c1-8(12)13-10-5-3-2-4-9(10)6-7-11/h2-5H,6H2,1H3
InChIKeyQPEQOYPILHXZAQ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.68
Rot. Bonds2

About [2-(cyanomethyl)phenyl] acetate

[2-(cyanomethyl)phenyl] acetate (PubChem CID 54239797) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is [2-(cyanomethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(cyanomethyl)phenyl] acetate
PubChem CID54239797
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name[2-(cyanomethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1CC#N
InChIInChI=1S/C10H9NO2/c1-8(12)13-10-5-3-2-4-9(10)6-7-11/h2-5H,6H2,1H3
InChIKeyQPEQOYPILHXZAQ-UHFFFAOYSA-N
XLogP1.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)phenyl] acetate?
The IUPAC name of [2-(cyanomethyl)phenyl] acetate (CID 54239797) is [2-(cyanomethyl)phenyl] acetate.
What is the SMILES notation for [2-(cyanomethyl)phenyl] acetate?
The canonical SMILES for [2-(cyanomethyl)phenyl] acetate is CC(=O)Oc1ccccc1CC#N.
What is the InChIKey of [2-(cyanomethyl)phenyl] acetate?
The InChIKey is QPEQOYPILHXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-8(12)13-10-5-3-2-4-9(10)6-7-11/h2-5H,6H2,1H3.
What are the key properties of [2-(cyanomethyl)phenyl] acetate?
[2-(cyanomethyl)phenyl] acetate has a molecular weight of 175.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)phenyl] acetate is sourced from PubChem (CID 54239797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).