2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C17H16BrN3O3 — CID 9467542

IUPAC2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H16BrN3O3/c18-12-5-3-4-11(8-12)15-19-13(24-20-15)10-21-14(22)9-17(16(21)23)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2
InChIKeyBZJYUMWIBRDUJX-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.32
Rot. Bonds3

About 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9467542) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9467542
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H16BrN3O3/c18-12-5-3-4-11(8-12)15-19-13(24-20-15)10-21-14(22)9-17(16(21)23)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2
InChIKeyBZJYUMWIBRDUJX-UHFFFAOYSA-N
XLogP3.32
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9209344
3'-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 46606195
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 46606466
3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46608792
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-3-ol
CID 115874173
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 8895528
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 60916558
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9467542) is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1Cc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is BZJYUMWIBRDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-12-5-3-4-11(8-12)15-19-13(24-20-15)10-21-14(22)9-17(16(21)23)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2.
What are the key properties of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 390.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9467542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).