2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

C18H13N3O3 — CID 17380564

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
SMILESCc1cccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)c1
InChIInChI=1S/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3
InChIKeyKHTFHCGHCYYXED-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.84
Rot. Bonds3

About 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 17380564) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID17380564
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
SMILESCc1cccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)c1
InChIInChI=1S/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3
InChIKeyKHTFHCGHCYYXED-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 ≤ 500319.32
LogP ≤ 52.84
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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 18147318
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylacetamide
CID 8894489
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 8895528
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 46511187
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51102971
4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 30556121
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (CID 17380564) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is Cc1cccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is KHTFHCGHCYYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 319.32 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-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 17380564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).