4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

C17H15IN2O4 — CID 11328071

IUPAC4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/m1/s1
InChIKeyDPNKJFYQVAIRFI-BBAXIROVSA-N
MW438.22 g/mol
LogP1.58
Rot. Bonds1

About 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile

4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (PubChem CID 11328071) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
PubChem CID11328071
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Name4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/m1/s1
InChIKeyDPNKJFYQVAIRFI-BBAXIROVSA-N
XLogP1.58
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (CID 11328071) is 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is C[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The InChIKey is DPNKJFYQVAIRFI-BBAXIROVSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/m1/s1.
What are the key properties of 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile has a molecular weight of 438.22 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,5R,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is sourced from PubChem (CID 11328071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).