4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid

C7H9NO5 — CID 123927802

IUPAC4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CO)=CN1C(=O)O
InChIInChI=1S/C7H9NO5/c9-3-4-1-5(6(10)11)8(2-4)7(12)13/h2,5,9H,1,3H2,(H,10,11)(H,12,13)
InChIKeyXQMCFHLBQIZITH-UHFFFAOYSA-N
MW187.15 g/mol
LogP-0.30
Rot. Bonds2

About 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid

4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid (PubChem CID 123927802) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid
PubChem CID123927802
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CO)=CN1C(=O)O
InChIInChI=1S/C7H9NO5/c9-3-4-1-5(6(10)11)8(2-4)7(12)13/h2,5,9H,1,3H2,(H,10,11)(H,12,13)
InChIKeyXQMCFHLBQIZITH-UHFFFAOYSA-N
XLogP-0.30
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The IUPAC name of 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid (CID 123927802) is 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid is O=C(O)C1CC(CO)=CN1C(=O)O.
What is the InChIKey of 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
The InChIKey is XQMCFHLBQIZITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c9-3-4-1-5(6(10)11)8(2-4)7(12)13/h2,5,9H,1,3H2,(H,10,11)(H,12,13).
What are the key properties of 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid?
4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid has a molecular weight of 187.15 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,3-dihydropyrrole-1,2-dicarboxylic acid is sourced from PubChem (CID 123927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).