7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione

C12H13NO3 — CID 87852553

IUPAC7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione
SMILESCC1(CC23C=CC=CC2C(=O)NC3=O)CO1
InChIInChI=1S/C12H13NO3/c1-11(7-16-11)6-12-5-3-2-4-8(12)9(14)13-10(12)15/h2-5,8H,6-7H2,1H3,(H,13,14,15)
InChIKeyXVLQZMPKNIGVBD-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.55
Rot. Bonds2

About 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione

7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione (PubChem CID 87852553) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione
PubChem CID87852553
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione
SMILESCC1(CC23C=CC=CC2C(=O)NC3=O)CO1
InChIInChI=1S/C12H13NO3/c1-11(7-16-11)6-12-5-3-2-4-8(12)9(14)13-10(12)15/h2-5,8H,6-7H2,1H3,(H,13,14,15)
InChIKeyXVLQZMPKNIGVBD-UHFFFAOYSA-N
XLogP0.55
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione (CID 87852553) is 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione is CC1(CC23C=CC=CC2C(=O)NC3=O)CO1.
What is the InChIKey of 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione?
The InChIKey is XVLQZMPKNIGVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-11(7-16-11)6-12-5-3-2-4-8(12)9(14)13-10(12)15/h2-5,8H,6-7H2,1H3,(H,13,14,15).
What are the key properties of 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione?
7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione has a molecular weight of 219.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[(2-methyloxiran-2-yl)methyl]-3aH-isoindole-1,3-dione is sourced from PubChem (CID 87852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).