1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid

C13H9NO8 — CID 174733741

IUPAC1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
SMILESO=C(O)c1c(O)c(O)c(C(=O)O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9NO8/c15-10-8(12(17)18)14(9(11(10)16)13(19)20)5-1-2-6-7(3-5)22-4-21-6/h1-3,15-16H,4H2,(H,17,18)(H,19,20)
InChIKeyXOPLOJZJUJVXIH-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.01
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid

1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid (PubChem CID 174733741) has the molecular formula C13H9NO8 and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
PubChem CID174733741
Molecular FormulaC13H9NO8
Molecular Weight307.21 g/mol
Exact Mass307.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
SMILESO=C(O)c1c(O)c(O)c(C(=O)O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H9NO8/c15-10-8(12(17)18)14(9(11(10)16)13(19)20)5-1-2-6-7(3-5)22-4-21-6/h1-3,15-16H,4H2,(H,17,18)(H,19,20)
InChIKeyXOPLOJZJUJVXIH-UHFFFAOYSA-N
XLogP1.01
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide
CID 123537165
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid (CID 174733741) is 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid is O=C(O)c1c(O)c(O)c(C(=O)O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid?
The InChIKey is XOPLOJZJUJVXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO8/c15-10-8(12(17)18)14(9(11(10)16)13(19)20)5-1-2-6-7(3-5)22-4-21-6/h1-3,15-16H,4H2,(H,17,18)(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid?
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid has a molecular weight of 307.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid is sourced from PubChem (CID 174733741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).