(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C15H12ClNO3 — CID 11860421

IUPAC(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C15H12ClNO3/c1-15-7-6-10(20-15)11-12(15)14(19)17(13(11)18)9-5-3-2-4-8(9)16/h2-7,10-12H,1H3/t10-,11+,12+,15+/m0/s1
InChIKeySFHXDLWVBOTKBJ-FUTJPDQTSA-N
MW289.72 g/mol
LogP2.17
Rot. Bonds1

About (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 11860421) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID11860421
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C15H12ClNO3/c1-15-7-6-10(20-15)11-12(15)14(19)17(13(11)18)9-5-3-2-4-8(9)16/h2-7,10-12H,1H3/t10-,11+,12+,15+/m0/s1
InChIKeySFHXDLWVBOTKBJ-FUTJPDQTSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 11860421) is (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SFHXDLWVBOTKBJ-FUTJPDQTSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-15-7-6-10(20-15)11-12(15)14(19)17(13(11)18)9-5-3-2-4-8(9)16/h2-7,10-12H,1H3/t10-,11+,12+,15+/m0/s1.
What are the key properties of (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 289.72 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).