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

C19H16N2O5 — CID 1026093

IUPAC2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C19H16N2O5/c1-2-9-21-17(23)12-8-7-11(10-14(12)18(21)24)16(22)20-15-6-4-3-5-13(15)19(25)26/h3-8,10H,2,9H2,1H3,(H,20,22)(H,25,26)
InChIKeyPALGJGDFETVZQU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.64
Rot. Bonds5

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

2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 1026093) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid
PubChem CID1026093
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C19H16N2O5/c1-2-9-21-17(23)12-8-7-11(10-14(12)18(21)24)16(22)20-15-6-4-3-5-13(15)19(25)26/h3-8,10H,2,9H2,1H3,(H,20,22)(H,25,26)
InChIKeyPALGJGDFETVZQU-UHFFFAOYSA-N
XLogP2.64
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid (CID 1026093) is 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid is CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is PALGJGDFETVZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-9-21-17(23)12-8-7-11(10-14(12)18(21)24)16(22)20-15-6-4-3-5-13(15)19(25)26/h3-8,10H,2,9H2,1H3,(H,20,22)(H,25,26).
What are the key properties of 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid?
2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1026093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).