N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide

C16H16N2O4 — CID 99090564

IUPACN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H16N2O4/c19-11-7-5-10(6-8-11)9-14(20)17-18-15(21)12-3-1-2-4-13(12)16(18)22/h1-2,5-8,12-13,19H,3-4,9H2,(H,17,20)/t12-,13-/m1/s1
InChIKeyOVNQGHOEKPMISG-CHWSQXEVSA-N
MW300.31 g/mol
LogP0.92
Rot. Bonds3

About N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide

N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 99090564) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide
PubChem CID99090564
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H16N2O4/c19-11-7-5-10(6-8-11)9-14(20)17-18-15(21)12-3-1-2-4-13(12)16(18)22/h1-2,5-8,12-13,19H,3-4,9H2,(H,17,20)/t12-,13-/m1/s1
InChIKeyOVNQGHOEKPMISG-CHWSQXEVSA-N
XLogP0.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide 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 N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide (CID 99090564) is N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)NN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is OVNQGHOEKPMISG-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-11-7-5-10(6-8-11)9-14(20)17-18-15(21)12-3-1-2-4-13(12)16(18)22/h1-2,5-8,12-13,19H,3-4,9H2,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide?
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 300.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 99090564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).