2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate

C13H11NO6 — CID 90740315

IUPAC2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H11NO6/c1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16/h2-7,15-16H,1H3
InChIKeyRYGWQMQALUDQAU-UHFFFAOYSA-N
MW277.23 g/mol
LogP0.95
Rot. Bonds3

About 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate

2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 90740315) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID90740315
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H11NO6/c1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16/h2-7,15-16H,1H3
InChIKeyRYGWQMQALUDQAU-UHFFFAOYSA-N
XLogP0.95
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-fluorobenzoate
CID 53806470
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
(2,5-Dihydroxypyrrol-1-yl) 4-formylbenzoate
CID 54022956
Bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
CID 54481700
(2,5-Dihydroxypyrrol-1-yl) 4-ethenylbenzoate
CID 90879181
(2,5-Dihydroxypyrrol-1-yl) 2-diphenylphosphanylbenzoate
CID 91021423
(2,5-Dihydroxypyrrol-1-yl) 2-formylbenzoate
CID 91545518
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619
(2,5-Dihydroxypyrrol-1-yl) 3-fluorobenzoate
CID 91017175
(2,5-Dihydroxypyrrol-1-yl) 1-[2-(trifluoromethyl)phenyl]ethyl carbonate
CID 91193723
(2,5-Dihydroxypyrrol-1-yl) 2-fluorobenzoate
CID 91258146

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate (CID 90740315) is 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)On1c(O)ccc1O.
What is the InChIKey of 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is RYGWQMQALUDQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16/h2-7,15-16H,1H3.
What are the key properties of 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate?
2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 277.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 90740315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).