3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid

C11H11NO7 — CID 71381872

IUPAC3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1[nH]c(C(=O)O)c(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C11H11NO7/c13-4-7-6(3-9(16)17)5(1-2-8(14)15)10(12-7)11(18)19/h4,12H,1-3H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPHBMTCPLNVXGCY-UHFFFAOYSA-N
MW269.21 g/mol
LogP0.17
Rot. Bonds7

About 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid

3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid (PubChem CID 71381872) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid
PubChem CID71381872
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Name3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1[nH]c(C(=O)O)c(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C11H11NO7/c13-4-7-6(3-9(16)17)5(1-2-8(14)15)10(12-7)11(18)19/h4,12H,1-3H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPHBMTCPLNVXGCY-UHFFFAOYSA-N
XLogP0.17
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid (CID 71381872) is 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid is O=Cc1[nH]c(C(=O)O)c(CCC(=O)O)c1CC(=O)O.
What is the InChIKey of 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is PHBMTCPLNVXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c13-4-7-6(3-9(16)17)5(1-2-8(14)15)10(12-7)11(18)19/h4,12H,1-3H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid?
3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 269.21 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 71381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).