2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid

C19H15NO4 — CID 11659770

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CC1CC1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H15NO4/c21-16-14-8-4-5-9-15(14)17(22)20(16)11-13-10-19(13,18(23)24)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,23,24)
InChIKeyXWJCCJTWOLBUSW-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.33
Rot. Bonds4

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid

2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 11659770) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid
PubChem CID11659770
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CC1CC1(C(=O)O)c1ccccc1
InChIInChI=1S/C19H15NO4/c21-16-14-8-4-5-9-15(14)17(22)20(16)11-13-10-19(13,18(23)24)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,23,24)
InChIKeyXWJCCJTWOLBUSW-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-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 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid (CID 11659770) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid is O=C1c2ccccc2C(=O)N1CC1CC1(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XWJCCJTWOLBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c21-16-14-8-4-5-9-15(14)17(22)20(16)11-13-10-19(13,18(23)24)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,23,24).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid?
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11659770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).