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

C12H9N3O3 — CID 18147318

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
SMILESCc1noc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H9N3O3/c1-7-13-10(18-14-7)6-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5H,6H2,1H3
InChIKeyGRVLZGFCNPXMLD-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.17
Rot. Bonds2

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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione (PubChem CID 18147318) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
PubChem CID18147318
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
SMILESCc1noc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H9N3O3/c1-7-13-10(18-14-7)6-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5H,6H2,1H3
InChIKeyGRVLZGFCNPXMLD-UHFFFAOYSA-N
XLogP1.17
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione (CID 18147318) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione is Cc1noc(CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is GRVLZGFCNPXMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-7-13-10(18-14-7)6-15-11(16)8-4-2-3-5-9(8)12(15)17/h2-5H,6H2,1H3.
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 243.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 18147318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).