1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

C12H12N2O6 — CID 70186539

IUPAC1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(=O)N(CCN2CC(C(=O)O)=CC2=O)C1
InChIInChI=1S/C12H12N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h3-4H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyOXTDIKDRMSQANO-UHFFFAOYSA-N
MW280.24 g/mol
LogP-1.31
Rot. Bonds5

About 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid

1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 70186539) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID70186539
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(=O)N(CCN2CC(C(=O)O)=CC2=O)C1
InChIInChI=1S/C12H12N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h3-4H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyOXTDIKDRMSQANO-UHFFFAOYSA-N
XLogP-1.31
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid (CID 70186539) is 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is O=C(O)C1=CC(=O)N(CCN2CC(C(=O)O)=CC2=O)C1.
What is the InChIKey of 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is OXTDIKDRMSQANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h3-4H,1-2,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of -1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carboxy-5-oxo-2H-pyrrol-1-yl)ethyl]-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 70186539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).