[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C19H16BrN3O5 — CID 4297584

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C19H16BrN3O5/c20-14-8-4-3-7-13(14)17-22-21-15(28-17)10-27-16(24)9-23-18(25)11-5-1-2-6-12(11)19(23)26/h1-4,7-8,11-12H,5-6,9-10H2
InChIKeyLDBKAERGNWOYMR-UHFFFAOYSA-N
MW446.26 g/mol
LogP2.49
Rot. Bonds5

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 4297584) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID4297584
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C19H16BrN3O5/c20-14-8-4-3-7-13(14)17-22-21-15(28-17)10-27-16(24)9-23-18(25)11-5-1-2-6-12(11)19(23)26/h1-4,7-8,11-12H,5-6,9-10H2
InChIKeyLDBKAERGNWOYMR-UHFFFAOYSA-N
XLogP2.49
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 4297584) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(CN1C(=O)C2CC=CCC2C1=O)OCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is LDBKAERGNWOYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c20-14-8-4-3-7-13(14)17-22-21-15(28-17)10-27-16(24)9-23-18(25)11-5-1-2-6-12(11)19(23)26/h1-4,7-8,11-12H,5-6,9-10H2.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 446.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4297584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).