(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate

C13H15NO4 — CID 15223140

IUPAC(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)CN(C)C2
InChIInChI=1S/C13H15NO4/c1-8(15)17-12-4-10-6-14(3)7-11(10)5-13(12)18-9(2)16/h4-5H,6-7H2,1-3H3
InChIKeyBZCIGEBAOVRXIR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.48
Rot. Bonds2

About (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate

(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate (PubChem CID 15223140) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate
PubChem CID15223140
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)CN(C)C2
InChIInChI=1S/C13H15NO4/c1-8(15)17-12-4-10-6-14(3)7-11(10)5-13(12)18-9(2)16/h4-5H,6-7H2,1-3H3
InChIKeyBZCIGEBAOVRXIR-UHFFFAOYSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate?
The IUPAC name of (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate (CID 15223140) is (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate.
What is the SMILES notation for (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate?
The canonical SMILES for (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate is CC(=O)Oc1cc2c(cc1OC(C)=O)CN(C)C2.
What is the InChIKey of (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate?
The InChIKey is BZCIGEBAOVRXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)17-12-4-10-6-14(3)7-11(10)5-13(12)18-9(2)16/h4-5H,6-7H2,1-3H3.
What are the key properties of (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate?
(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate has a molecular weight of 249.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate is sourced from PubChem (CID 15223140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).