2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid

C20H20N2O3 — CID 67312689

IUPAC2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C2CCCC2C(=O)O)C3)cc1
InChIInChI=1S/C20H20N2O3/c21-15-8-6-12(7-9-15)13-4-5-14-11-22(19(23)17(14)10-13)18-3-1-2-16(18)20(24)25/h4-10,16,18H,1-3,11,21H2,(H,24,25)
InChIKeyPMIJHIUSPQYTOO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.14
Rot. Bonds3

About 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid

2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 67312689) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid
PubChem CID67312689
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C2CCCC2C(=O)O)C3)cc1
InChIInChI=1S/C20H20N2O3/c21-15-8-6-12(7-9-15)13-4-5-14-11-22(19(23)17(14)10-13)18-3-1-2-16(18)20(24)25/h4-10,16,18H,1-3,11,21H2,(H,24,25)
InChIKeyPMIJHIUSPQYTOO-UHFFFAOYSA-N
XLogP3.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid (CID 67312689) is 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid is Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCCC2C(=O)O)C3)cc1.
What is the InChIKey of 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is PMIJHIUSPQYTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-15-8-6-12(7-9-15)13-4-5-14-11-22(19(23)17(14)10-13)18-3-1-2-16(18)20(24)25/h4-10,16,18H,1-3,11,21H2,(H,24,25).
What are the key properties of 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid?
2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)-3-oxo-1H-isoindol-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).