3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid

C15H12N2O3 — CID 653954

IUPAC3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C15H12N2O3/c18-14-13-11(2-1-3-12(13)15(19)20)9-17(14)8-10-4-6-16-7-5-10/h1-7H,8-9H2,(H,19,20)
InChIKeySFOCWDRPXPSPLJ-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.94
Rot. Bonds3

About 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid

3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid (PubChem CID 653954) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid
PubChem CID653954
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(Cc1ccncc1)C2
InChIInChI=1S/C15H12N2O3/c18-14-13-11(2-1-3-12(13)15(19)20)9-17(14)8-10-4-6-16-7-5-10/h1-7H,8-9H2,(H,19,20)
InChIKeySFOCWDRPXPSPLJ-UHFFFAOYSA-N
XLogP1.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid?
The IUPAC name of 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid (CID 653954) is 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)N(Cc1ccncc1)C2.
What is the InChIKey of 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid?
The InChIKey is SFOCWDRPXPSPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-14-13-11(2-1-3-12(13)15(19)20)9-17(14)8-10-4-6-16-7-5-10/h1-7H,8-9H2,(H,19,20).
What are the key properties of 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid?
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 653954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).