acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate

C8H9NO6 — CID 57240830

IUPACacetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
SMILESCC(=O)OC(=O)COn1c(O)ccc1O
InChIInChI=1S/C8H9NO6/c1-5(10)15-8(13)4-14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyLRULWEAJXUKFOB-UHFFFAOYSA-N
MW215.16 g/mol
LogP-0.58
Rot. Bonds3

About acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate

acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate (PubChem CID 57240830) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate.

Molecular Properties

Compound Nameacetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
PubChem CID57240830
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Nameacetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
SMILESCC(=O)OC(=O)COn1c(O)ccc1O
InChIInChI=1S/C8H9NO6/c1-5(10)15-8(13)4-14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3
InChIKeyLRULWEAJXUKFOB-UHFFFAOYSA-N
XLogP-0.58
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) 3-acetylsulfanylpropanoate
CID 54307670

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate?
The IUPAC name of acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate (CID 57240830) is acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate.
What is the SMILES notation for acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate?
The canonical SMILES for acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate is CC(=O)OC(=O)COn1c(O)ccc1O.
What is the InChIKey of acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate?
The InChIKey is LRULWEAJXUKFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6/c1-5(10)15-8(13)4-14-9-6(11)2-3-7(9)12/h2-3,11-12H,4H2,1H3.
What are the key properties of acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate?
acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate has a molecular weight of 215.16 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate is sourced from PubChem (CID 57240830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).