bis(2,5-dihydroxypyrrol-1-yl) butanedioate

C12H12N2O8 — CID 54004295

IUPACbis(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C12H12N2O8/c15-7-1-2-8(16)13(7)21-11(19)5-6-12(20)22-14-9(17)3-4-10(14)18/h1-4,15-18H,5-6H2
InChIKeyKNTFNFVALIESQE-UHFFFAOYSA-N
MW312.23 g/mol
LogP-0.50
Rot. Bonds5

About bis(2,5-dihydroxypyrrol-1-yl) butanedioate

bis(2,5-dihydroxypyrrol-1-yl) butanedioate (PubChem CID 54004295) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) butanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) butanedioate
PubChem CID54004295
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C12H12N2O8/c15-7-1-2-8(16)13(7)21-11(19)5-6-12(20)22-14-9(17)3-4-10(14)18/h1-4,15-18H,5-6H2
InChIKeyKNTFNFVALIESQE-UHFFFAOYSA-N
XLogP-0.50
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
1,4-Bis[(2,5-dihydroxypyrrol-1-yl)oxy]-1,4-dihydroxybutane-2,3-dione
CID 53723453
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) butanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) butanedioate (CID 54004295) is bis(2,5-dihydroxypyrrol-1-yl) butanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) butanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) butanedioate is O=C(CCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) butanedioate?
The InChIKey is KNTFNFVALIESQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8/c15-7-1-2-8(16)13(7)21-11(19)5-6-12(20)22-14-9(17)3-4-10(14)18/h1-4,15-18H,5-6H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) butanedioate?
bis(2,5-dihydroxypyrrol-1-yl) butanedioate has a molecular weight of 312.23 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) butanedioate is sourced from PubChem (CID 54004295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).