1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid

C15H10N2O4 — CID 791576

IUPAC1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C15H10N2O4/c18-13-11-4-3-10(15(20)21)6-12(11)14(19)17(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,20,21)
InChIKeySMHXCNFVPMENIX-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.58
Rot. Bonds3

About 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid (PubChem CID 791576) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid
PubChem CID791576
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C15H10N2O4/c18-13-11-4-3-10(15(20)21)6-12(11)14(19)17(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,20,21)
InChIKeySMHXCNFVPMENIX-UHFFFAOYSA-N
XLogP1.58
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid (CID 791576) is 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid?
The InChIKey is SMHXCNFVPMENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-13-11-4-3-10(15(20)21)6-12(11)14(19)17(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,20,21).
What are the key properties of 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 791576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).