4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate

C9H11NO6 — CID 57291270

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h2-3,11-12H,4-5H2,1H3
InChIKeyKRYFJCILYSCSFN-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.19
Rot. Bonds4

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate (PubChem CID 57291270) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
PubChem CID57291270
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H11NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h2-3,11-12H,4-5H2,1H3
InChIKeyKRYFJCILYSCSFN-UHFFFAOYSA-N
XLogP-0.19
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate (CID 57291270) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate is COC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate?
The InChIKey is KRYFJCILYSCSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6/c1-15-8(13)4-5-9(14)16-10-6(11)2-3-7(10)12/h2-3,11-12H,4-5H2,1H3.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate has a molecular weight of 229.19 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate is sourced from PubChem (CID 57291270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).