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

C17H14ClN3O3 — CID 4881349

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2
InChIKeyLYOZMRJSBGHSDN-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.84
Rot. Bonds3

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4881349) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4881349
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2
InChIKeyLYOZMRJSBGHSDN-UHFFFAOYSA-N
XLogP2.84
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.84
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4881349) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LYOZMRJSBGHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-11-7-5-10(6-8-11)15-20-19-14(24-15)9-21-16(22)12-3-1-2-4-13(12)17(21)23/h1-2,5-8,12-13H,3-4,9H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4881349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).