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

C15H14N2O4 — CID 81091750

IUPAC5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CC=CCC3C2=O)cn1
InChIInChI=1S/C15H14N2O4/c18-13-10-3-1-2-4-11(10)14(19)17(13)8-9-5-6-12(15(20)21)16-7-9/h1-2,5-7,10-11H,3-4,8H2,(H,20,21)
InChIKeyGYPNRPYORQJWLV-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.23
Rot. Bonds3

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

5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 81091750) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid
PubChem CID81091750
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CC=CCC3C2=O)cn1
InChIInChI=1S/C15H14N2O4/c18-13-10-3-1-2-4-11(10)14(19)17(13)8-9-5-6-12(15(20)21)16-7-9/h1-2,5-7,10-11H,3-4,8H2,(H,20,21)
InChIKeyGYPNRPYORQJWLV-UHFFFAOYSA-N
XLogP1.23
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.23
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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Related Compounds

5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 81098760
5-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 81098919
5-[(cyclopent-3-ene-1-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099202
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
5-[(4-methylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 170756022
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(3aR,7aR)-2-[(2-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7917657
5-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81096017
5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 46528559

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid (CID 81091750) is 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CN2C(=O)C3CC=CCC3C2=O)cn1.
What is the InChIKey of 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is GYPNRPYORQJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13-10-3-1-2-4-11(10)14(19)17(13)8-9-5-6-12(15(20)21)16-7-9/h1-2,5-7,10-11H,3-4,8H2,(H,20,21).
What are the key properties of 5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid?
5-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.23, 3 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)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81091750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).