1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid

C15H16N2O8 — CID 90769544

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(Cn2c(O)ccc2O)C(C(=O)O)C1(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C15H16N2O8/c1-14(6-16-7(18)2-3-8(16)19)11(12(22)23)15(14,13(24)25)17-9(20)4-5-10(17)21/h2-5,11,18-21H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyOUEOLDPSKSVIGI-UHFFFAOYSA-N
MW352.30 g/mol
LogP0.31
Rot. Bonds5

About 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid

1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid (PubChem CID 90769544) has the molecular formula C15H16N2O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid
PubChem CID90769544
Molecular FormulaC15H16N2O8
Molecular Weight352.30 g/mol
Exact Mass352.09
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(Cn2c(O)ccc2O)C(C(=O)O)C1(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C15H16N2O8/c1-14(6-16-7(18)2-3-8(16)19)11(12(22)23)15(14,13(24)25)17-9(20)4-5-10(17)21/h2-5,11,18-21H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyOUEOLDPSKSVIGI-UHFFFAOYSA-N
XLogP0.31
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,5-Dihydroxypyrrol-1-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91595486
1-(2,5-Dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid
CID 123293936

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid (CID 90769544) is 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid is CC1(Cn2c(O)ccc2O)C(C(=O)O)C1(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid?
The InChIKey is OUEOLDPSKSVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O8/c1-14(6-16-7(18)2-3-8(16)19)11(12(22)23)15(14,13(24)25)17-9(20)4-5-10(17)21/h2-5,11,18-21H,6H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid?
1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid has a molecular weight of 352.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 90769544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).