methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

C16H12ClNO5 — CID 98198250

About methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (PubChem CID 98198250) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
• PubChem CID: 98198250
• Molecular Formula: C16H12ClNO5
• Molecular Weight: 333.73 g/mol
• Exact Mass: 333.04
• IUPAC Name: methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)ccc1Cl
• InChI: InChI=1S/C16H12ClNO5/c1-22-16(21)8-6-7(2-3-9(8)17)18-14(19)12-10-4-5-11(23-10)13(12)15(18)20/h2-6,10-13H,1H3/t10-,11-,12-,13-/m1/s1
• InChIKey: TUVAKQNFJQZMQW-FDYHWXHSSA-N
• XLogP: 1.57
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.73
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?

The IUPAC name of methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (CID 98198250) is methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)ccc1Cl.

What is the InChIKey of methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?

The InChIKey is TUVAKQNFJQZMQW-FDYHWXHSSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-22-16(21)8-6-7(2-3-9(8)17)18-14(19)12-10-4-5-11(23-10)13(12)15(18)20/h2-6,10-13H,1H3/t10-,11-,12-,13-/m1/s1.

What are the key properties of methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?

methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate has a molecular weight of 333.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 98198250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).