1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid

C11H13NO6 — CID 123293936

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)CC1(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H13NO6/c1-2-10(8(15)16)5-11(10,9(17)18)12-6(13)3-4-7(12)14/h3-4,13-14H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyOVBVSFBVLXONLW-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.56
Rot. Bonds4

About 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid

1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid (PubChem CID 123293936) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid
PubChem CID123293936
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid
SMILESCCC1(C(=O)O)CC1(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H13NO6/c1-2-10(8(15)16)5-11(10,9(17)18)12-6(13)3-4-7(12)14/h3-4,13-14H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyOVBVSFBVLXONLW-UHFFFAOYSA-N
XLogP0.56
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-Dihydroxypyrrol-1-yl)-3-[(2,5-dihydroxypyrrol-1-yl)methyl]-3-methylcyclopropane-1,2-dicarboxylic acid
CID 90769544
2-(2,5-Dihydroxypyrrol-1-yl)butane-1,2,4-tricarboxylic acid
CID 90990592
2-(2,5-Dihydroxypyrrol-1-yl)-2-methylhexanedioic acid
CID 91297564

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid (CID 123293936) is 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid is CCC1(C(=O)O)CC1(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid?
The InChIKey is OVBVSFBVLXONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-2-10(8(15)16)5-11(10,9(17)18)12-6(13)3-4-7(12)14/h3-4,13-14H,2,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid?
1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-2-ethylcyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 123293936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).