5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid

C13H12N2O4 — CID 113361204

IUPAC5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C13H12N2O4/c16-11-9-2-1-3-10(9)12(17)15(11)8-4-7(13(18)19)5-14-6-8/h4-6,9-10H,1-3H2,(H,18,19)
InChIKeyQAGLHONMBDPROQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.07
Rot. Bonds2

About 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid

5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid (PubChem CID 113361204) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid
PubChem CID113361204
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C13H12N2O4/c16-11-9-2-1-3-10(9)12(17)15(11)8-4-7(13(18)19)5-14-6-8/h4-6,9-10H,1-3H2,(H,18,19)
InChIKeyQAGLHONMBDPROQ-UHFFFAOYSA-N
XLogP1.07
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid (CID 113361204) is 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid?
The InChIKey is QAGLHONMBDPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11-9-2-1-3-10(9)12(17)15(11)8-4-7(13(18)19)5-14-6-8/h4-6,9-10H,1-3H2,(H,18,19).
What are the key properties of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid?
5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 113361204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).