(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H10INO3 — CID 6554099

IUPAC(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1I)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H10INO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H/t9-,10+,11-,12-/m0/s1
InChIKeyAGMFLMVSSRHZDV-USZNOCQGSA-N
MW367.14 g/mol
LogP1.73
Rot. Bonds1

About (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 6554099) has the molecular formula C14H10INO3 and a molecular weight of 367.14 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID6554099
Molecular FormulaC14H10INO3
Molecular Weight367.14 g/mol
Exact Mass366.97
IUPAC Name(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1I)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H10INO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H/t9-,10+,11-,12-/m0/s1
InChIKeyAGMFLMVSSRHZDV-USZNOCQGSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.14
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 6554099) is (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1I)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AGMFLMVSSRHZDV-USZNOCQGSA-N. The full InChI is InChI=1S/C14H10INO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-6,9-12H/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 367.14 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 6554099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).