2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate

C18H16N2O8 — CID 1132326

IUPAC2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate
SMILESCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O
InChIInChI=1S/C18H16N2O8/c1-9(21)27-5-3-19-15(23)11-7-13-14(8-12(11)16(19)24)18(26)20(17(13)25)4-6-28-10(2)22/h7-8H,3-6H2,1-2H3
InChIKeyOPAJQKMVBUYCES-UHFFFAOYSA-N
MW388.33 g/mol
LogP-0.96
Rot. Bonds6

About 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate

2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate (PubChem CID 1132326) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate
PubChem CID1132326
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate
SMILESCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O
InChIInChI=1S/C18H16N2O8/c1-9(21)27-5-3-19-15(23)11-7-13-14(8-12(11)16(19)24)18(26)20(17(13)25)4-6-28-10(2)22/h7-8H,3-6H2,1-2H3
InChIKeyOPAJQKMVBUYCES-UHFFFAOYSA-N
XLogP-0.96
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate?
The IUPAC name of 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate (CID 1132326) is 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate.
What is the SMILES notation for 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate?
The canonical SMILES for 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate is CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O.
What is the InChIKey of 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate?
The InChIKey is OPAJQKMVBUYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-9(21)27-5-3-19-15(23)11-7-13-14(8-12(11)16(19)24)18(26)20(17(13)25)4-6-28-10(2)22/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate?
2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate has a molecular weight of 388.33 g/mol, XLogP of -0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetyloxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl acetate is sourced from PubChem (CID 1132326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).