bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate

C16H12N2O8 — CID 54481700

IUPACbis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
SMILESO=C(On1c(O)ccc1O)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H12N2O8/c19-11-5-6-12(20)17(11)25-15(23)9-1-2-10(4-3-9)16(24)26-18-13(21)7-8-14(18)22/h1-8,19-22H
InChIKeyXPLDWCRRRASGRN-UHFFFAOYSA-N
MW360.28 g/mol
LogP0.65
Rot. Bonds4

About bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate

bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate (PubChem CID 54481700) has the molecular formula C16H12N2O8 and a molecular weight of 360.28 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
PubChem CID54481700
Molecular FormulaC16H12N2O8
Molecular Weight360.28 g/mol
Exact Mass360.06
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate
SMILESO=C(On1c(O)ccc1O)c1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C16H12N2O8/c19-11-5-6-12(20)17(11)25-15(23)9-1-2-10(4-3-9)16(24)26-18-13(21)7-8-14(18)22/h1-8,19-22H
InChIKeyXPLDWCRRRASGRN-UHFFFAOYSA-N
XLogP0.65
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54206814
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 54301349
2-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 90740315
(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) 4-azidobenzoate
CID 136133759
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 54276619

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate (CID 54481700) is bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate is O=C(On1c(O)ccc1O)c1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate?
The InChIKey is XPLDWCRRRASGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8/c19-11-5-6-12(20)17(11)25-15(23)9-1-2-10(4-3-9)16(24)26-18-13(21)7-8-14(18)22/h1-8,19-22H.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate?
bis(2,5-dihydroxypyrrol-1-yl) benzene-1,4-dicarboxylate has a molecular weight of 360.28 g/mol, XLogP of 0.65, 4 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) benzene-1,4-dicarboxylate is sourced from PubChem (CID 54481700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).