(2,4-dicyanophenyl) acetate

C10H6N2O2 — CID 86110508

IUPAC(2,4-dicyanophenyl) acetate
SMILESCC(=O)Oc1ccc(C#N)cc1C#N
InChIInChI=1S/C10H6N2O2/c1-7(13)14-10-3-2-8(5-11)4-9(10)6-12/h2-4H,1H3
InChIKeyRGKXGTFNDGFDIV-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.36
Rot. Bonds1

About (2,4-dicyanophenyl) acetate

(2,4-dicyanophenyl) acetate (PubChem CID 86110508) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is (2,4-dicyanophenyl) acetate.

Molecular Properties

Compound Name(2,4-dicyanophenyl) acetate
PubChem CID86110508
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name(2,4-dicyanophenyl) acetate
SMILESCC(=O)Oc1ccc(C#N)cc1C#N
InChIInChI=1S/C10H6N2O2/c1-7(13)14-10-3-2-8(5-11)4-9(10)6-12/h2-4H,1H3
InChIKeyRGKXGTFNDGFDIV-UHFFFAOYSA-N
XLogP1.36
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,4-dicyanophenyl) acetate?
The IUPAC name of (2,4-dicyanophenyl) acetate (CID 86110508) is (2,4-dicyanophenyl) acetate.
What is the SMILES notation for (2,4-dicyanophenyl) acetate?
The canonical SMILES for (2,4-dicyanophenyl) acetate is CC(=O)Oc1ccc(C#N)cc1C#N.
What is the InChIKey of (2,4-dicyanophenyl) acetate?
The InChIKey is RGKXGTFNDGFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c1-7(13)14-10-3-2-8(5-11)4-9(10)6-12/h2-4H,1H3.
What are the key properties of (2,4-dicyanophenyl) acetate?
(2,4-dicyanophenyl) acetate has a molecular weight of 186.17 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dicyanophenyl) acetate is sourced from PubChem (CID 86110508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).