(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H9Cl2NO3 — CID 98253438

IUPAC(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C14H9Cl2NO3/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(20-9)12(11)14(17)19/h1-5,9-12H/t9-,10-,11-,12-/m1/s1
InChIKeyQVINHXWQYJHHQN-DDHJBXDOSA-N
MW310.14 g/mol
LogP2.44
Rot. Bonds1

About (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98253438) has the molecular formula C14H9Cl2NO3 and a molecular weight of 310.14 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98253438
Molecular FormulaC14H9Cl2NO3
Molecular Weight310.14 g/mol
Exact Mass309.00
IUPAC Name(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C14H9Cl2NO3/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(20-9)12(11)14(17)19/h1-5,9-12H/t9-,10-,11-,12-/m1/s1
InChIKeyQVINHXWQYJHHQN-DDHJBXDOSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.44
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,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98253438) is (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QVINHXWQYJHHQN-DDHJBXDOSA-N. The full InChI is InChI=1S/C14H9Cl2NO3/c15-6-1-2-8(7(16)5-6)17-13(18)11-9-3-4-10(20-9)12(11)14(17)19/h1-5,9-12H/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 310.14 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).