4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione

C13H13NO3 — CID 163211418

IUPAC4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc2c(c1C)C(=O)N(CC1CO1)C2=O
InChIInChI=1S/C13H13NO3/c1-7-3-4-10-11(8(7)2)13(16)14(12(10)15)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3
InChIKeyNOBDQHVSZCNMQQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.30
Rot. Bonds2

About 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione

4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione (PubChem CID 163211418) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione
PubChem CID163211418
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione
SMILESCc1ccc2c(c1C)C(=O)N(CC1CO1)C2=O
InChIInChI=1S/C13H13NO3/c1-7-3-4-10-11(8(7)2)13(16)14(12(10)15)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3
InChIKeyNOBDQHVSZCNMQQ-UHFFFAOYSA-N
XLogP1.30
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione (CID 163211418) is 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione is Cc1ccc2c(c1C)C(=O)N(CC1CO1)C2=O.
What is the InChIKey of 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is NOBDQHVSZCNMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-3-4-10-11(8(7)2)13(16)14(12(10)15)5-9-6-17-9/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione?
4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(oxiran-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 163211418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).