(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H15NO2 — CID 795274

IUPAC(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2/t12-,13+
InChIKeyKQVNCFJZEZPYOS-BETUJISGSA-N
MW241.29 g/mol
LogP2.14
Rot. Bonds2

About (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 795274) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID795274
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H15NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2/t12-,13+
InChIKeyKQVNCFJZEZPYOS-BETUJISGSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 795274) is (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KQVNCFJZEZPYOS-BETUJISGSA-N. The full InChI is InChI=1S/C15H15NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2/t12-,13+.
What are the key properties of (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 241.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 795274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).