(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate

C7H9NO5 — CID 54098301

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate
SMILESCOCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H9NO5/c1-12-4-7(11)13-8-5(9)2-3-6(8)10/h2-3,9-10H,4H2,1H3
InChIKeyMYSJTDATPUFNCL-UHFFFAOYSA-N
MW187.15 g/mol
LogP-0.50
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate

(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate (PubChem CID 54098301) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate
PubChem CID54098301
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate
SMILESCOCC(=O)On1c(O)ccc1O
InChIInChI=1S/C7H9NO5/c1-12-4-7(11)13-8-5(9)2-3-6(8)10/h2-3,9-10H,4H2,1H3
InChIKeyMYSJTDATPUFNCL-UHFFFAOYSA-N
XLogP-0.50
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate (CID 54098301) is (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate is COCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate?
The InChIKey is MYSJTDATPUFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-12-4-7(11)13-8-5(9)2-3-6(8)10/h2-3,9-10H,4H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate?
(2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate has a molecular weight of 187.15 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-methoxyacetate is sourced from PubChem (CID 54098301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).