2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H14BrN3O3 — CID 4690885

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H14BrN3O3/c18-13-8-4-3-7-12(13)15-20-19-14(24-15)9-21-16(22)10-5-1-2-6-11(10)17(21)23/h1-4,7-8,10-11H,5-6,9H2
InChIKeyZQZPQPHNXNZVLL-UHFFFAOYSA-N
MW388.22 g/mol
LogP2.95
Rot. Bonds3

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4690885) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4690885
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C17H14BrN3O3/c18-13-8-4-3-7-12(13)15-20-19-14(24-15)9-21-16(22)10-5-1-2-6-11(10)17(21)23/h1-4,7-8,10-11H,5-6,9H2
InChIKeyZQZPQPHNXNZVLL-UHFFFAOYSA-N
XLogP2.95
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4690885) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZQZPQPHNXNZVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c18-13-8-4-3-7-12(13)15-20-19-14(24-15)9-21-16(22)10-5-1-2-6-11(10)17(21)23/h1-4,7-8,10-11H,5-6,9H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 388.22 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4690885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).