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

C17H15IN2O3 — CID 25022519

IUPAC4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESCC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIInChI=1S/C17H15IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-4,7,12-13H,5-6H2,1-2H3/t12-,13+,16?,17?
InChIKeyIDBFQWPIXHNQQC-ZPVISIIKSA-N
MW422.22 g/mol
LogP2.61
Rot. Bonds1

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

4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (PubChem CID 25022519) has the molecular formula C17H15IN2O3 and a molecular weight of 422.22 g/mol. Its IUPAC name is 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
PubChem CID25022519
Molecular FormulaC17H15IN2O3
Molecular Weight422.22 g/mol
Exact Mass422.01
IUPAC Name4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile
SMILESCC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIInChI=1S/C17H15IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-4,7,12-13H,5-6H2,1-2H3/t12-,13+,16?,17?
InChIKeyIDBFQWPIXHNQQC-ZPVISIIKSA-N
XLogP2.61
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile (CID 25022519) is 4-[(3aR,7aS)-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-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
The InChIKey is IDBFQWPIXHNQQC-ZPVISIIKSA-N. The full InChI is InChI=1S/C17H15IN2O3/c1-16-5-6-17(2,23-16)13-12(16)14(21)20(15(13)22)10-4-3-9(8-19)11(18)7-10/h3-4,7,12-13H,5-6H2,1-2H3/t12-,13+,16?,17?.
What are the key properties of 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile?
4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile has a molecular weight of 422.22 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodobenzonitrile is sourced from PubChem (CID 25022519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).