(2-cyano-6-methylphenyl) acetate

C10H9NO2 — CID 91679427

IUPAC(2-cyano-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)cccc1C#N
InChIInChI=1S/C10H9NO2/c1-7-4-3-5-9(6-11)10(7)13-8(2)12/h3-5H,1-2H3
InChIKeySNGKYTAQJYLCFH-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.79
Rot. Bonds1

About (2-cyano-6-methylphenyl) acetate

(2-cyano-6-methylphenyl) acetate (PubChem CID 91679427) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2-cyano-6-methylphenyl) acetate.

Molecular Properties

Compound Name(2-cyano-6-methylphenyl) acetate
PubChem CID91679427
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(2-cyano-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)cccc1C#N
InChIInChI=1S/C10H9NO2/c1-7-4-3-5-9(6-11)10(7)13-8(2)12/h3-5H,1-2H3
InChIKeySNGKYTAQJYLCFH-UHFFFAOYSA-N
XLogP1.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.79
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-cyano-6-methylphenyl) acetate?
The IUPAC name of (2-cyano-6-methylphenyl) acetate (CID 91679427) is (2-cyano-6-methylphenyl) acetate.
What is the SMILES notation for (2-cyano-6-methylphenyl) acetate?
The canonical SMILES for (2-cyano-6-methylphenyl) acetate is CC(=O)Oc1c(C)cccc1C#N.
What is the InChIKey of (2-cyano-6-methylphenyl) acetate?
The InChIKey is SNGKYTAQJYLCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-4-3-5-9(6-11)10(7)13-8(2)12/h3-5H,1-2H3.
What are the key properties of (2-cyano-6-methylphenyl) acetate?
(2-cyano-6-methylphenyl) acetate has a molecular weight of 175.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methylphenyl) acetate is sourced from PubChem (CID 91679427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).