5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid

C14H12N2O4 — CID 63154193

IUPAC5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C14H12N2O4/c17-12-10-3-1-2-4-11(10)13(18)16(12)9-5-8(14(19)20)6-15-7-9/h1-2,5-7,10-11H,3-4H2,(H,19,20)
InChIKeyPZZDGYNJOHQKAC-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.24
Rot. Bonds2

About 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid

5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid (PubChem CID 63154193) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid
PubChem CID63154193
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C14H12N2O4/c17-12-10-3-1-2-4-11(10)13(18)16(12)9-5-8(14(19)20)6-15-7-9/h1-2,5-7,10-11H,3-4H2,(H,19,20)
InChIKeyPZZDGYNJOHQKAC-UHFFFAOYSA-N
XLogP1.24
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid (CID 63154193) is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid?
The InChIKey is PZZDGYNJOHQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-12-10-3-1-2-4-11(10)13(18)16(12)9-5-8(14(19)20)6-15-7-9/h1-2,5-7,10-11H,3-4H2,(H,19,20).
What are the key properties of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid?
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.24, 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-3a,4,7,7a-tetrahydroisoindol-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63154193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).