(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate

C10H14N2O6 — CID 123528431

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate
SMILESO=C(CCO/C=N/CCO)On1c(O)ccc1O
InChIInChI=1S/C10H14N2O6/c13-5-4-11-7-17-6-3-10(16)18-12-8(14)1-2-9(12)15/h1-2,7,13-15H,3-6H2/b11-7+
InChIKeyYHLJPAFWECPQJF-YRNVUSSQSA-N
MW258.23 g/mol
LogP-0.72
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate (PubChem CID 123528431) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate
PubChem CID123528431
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate
SMILESO=C(CCO/C=N/CCO)On1c(O)ccc1O
InChIInChI=1S/C10H14N2O6/c13-5-4-11-7-17-6-3-10(16)18-12-8(14)1-2-9(12)15/h1-2,7,13-15H,3-6H2/b11-7+
InChIKeyYHLJPAFWECPQJF-YRNVUSSQSA-N
XLogP-0.72
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
CID 91123123
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 2-phosphanyloxyacetate
CID 54352633
(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
CID 54124320

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate (CID 123528431) is (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate is O=C(CCO/C=N/CCO)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate?
The InChIKey is YHLJPAFWECPQJF-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H14N2O6/c13-5-4-11-7-17-6-3-10(16)18-12-8(14)1-2-9(12)15/h1-2,7,13-15H,3-6H2/b11-7+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate has a molecular weight of 258.23 g/mol, XLogP of -0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(2-hydroxyethyliminomethoxy)propanoate is sourced from PubChem (CID 123528431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).