4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H14F3N3O4 — CID 58724212

About 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58724212) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58724212
• Molecular Formula: C19H14F3N3O4
• Molecular Weight: 405.33 g/mol
• Exact Mass: 405.09
• IUPAC Name: 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+][C@]1(O)CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C19H14F3N3O4/c1-16-8-18(28,24-3)17(2,29-16)13-12(16)14(26)25(15(13)27)10-5-4-9(7-23)11(6-10)19(20,21)22/h4-6,12-13,28H,8H2,1-2H3/t12-,13+,16?,17?,18+/m1/s1
• InChIKey: IQRBUZDSIURLIB-WXUULZOJSA-N
• XLogP: 2.24
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.33
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58724212) is 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is [C-]#[N+][C@]1(O)CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.

What is the InChIKey of 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is IQRBUZDSIURLIB-WXUULZOJSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c1-16-8-18(28,24-3)17(2,29-16)13-12(16)14(26)25(15(13)27)10-5-4-9(7-23)11(6-10)19(20,21)22/h4-6,12-13,28H,8H2,1-2H3/t12-,13+,16?,17?,18+/m1/s1.

What are the key properties of 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 405.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58724212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).