[acetyloxy-(4-cyanophenyl)methyl] acetate

C12H11NO4 — CID 10955454

IUPAC[acetyloxy-(4-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO4/c1-8(14)16-12(17-9(2)15)11-5-3-10(7-13)4-6-11/h3-6,12H,1-2H3
InChIKeyKWXXFQPCYCMTNN-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.68
Rot. Bonds3

About [acetyloxy-(4-cyanophenyl)methyl] acetate

[acetyloxy-(4-cyanophenyl)methyl] acetate (PubChem CID 10955454) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [acetyloxy-(4-cyanophenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-cyanophenyl)methyl] acetate
PubChem CID10955454
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[acetyloxy-(4-cyanophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO4/c1-8(14)16-12(17-9(2)15)11-5-3-10(7-13)4-6-11/h3-6,12H,1-2H3
InChIKeyKWXXFQPCYCMTNN-UHFFFAOYSA-N
XLogP1.68
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-cyanophenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(4-cyanophenyl)methyl] acetate (CID 10955454) is [acetyloxy-(4-cyanophenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4-cyanophenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4-cyanophenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1ccc(C#N)cc1.
What is the InChIKey of [acetyloxy-(4-cyanophenyl)methyl] acetate?
The InChIKey is KWXXFQPCYCMTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)16-12(17-9(2)15)11-5-3-10(7-13)4-6-11/h3-6,12H,1-2H3.
What are the key properties of [acetyloxy-(4-cyanophenyl)methyl] acetate?
[acetyloxy-(4-cyanophenyl)methyl] acetate has a molecular weight of 233.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-cyanophenyl)methyl] acetate is sourced from PubChem (CID 10955454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).