5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

C20H16N2O7 — CID 1287604

IUPAC5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C20H16N2O7/c1-2-5-22-17(24)14-4-3-10(9-15(14)18(22)25)16(23)21-13-7-11(19(26)27)6-12(8-13)20(28)29/h3-4,6-9H,2,5H2,1H3,(H,21,23)(H,26,27)(H,28,29)
InChIKeyUZFKLUCQFFYCNN-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.34
Rot. Bonds6

About 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid

5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 1287604) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID1287604
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C20H16N2O7/c1-2-5-22-17(24)14-4-3-10(9-15(14)18(22)25)16(23)21-13-7-11(19(26)27)6-12(8-13)20(28)29/h3-4,6-9H,2,5H2,1H3,(H,21,23)(H,26,27)(H,28,29)
InChIKeyUZFKLUCQFFYCNN-UHFFFAOYSA-N
XLogP2.34
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid (CID 1287604) is 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is CCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is UZFKLUCQFFYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-2-5-22-17(24)14-4-3-10(9-15(14)18(22)25)16(23)21-13-7-11(19(26)27)6-12(8-13)20(28)29/h3-4,6-9H,2,5H2,1H3,(H,21,23)(H,26,27)(H,28,29).
What are the key properties of 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid?
5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 396.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1287604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).