2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione

C13H13NO3 — CID 117064119

IUPAC2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
SMILESCC1(C)OC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-13(2)10(17-13)7-14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3
InChIKeyFDYCHVHZAJYZNL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.46
Rot. Bonds2

About 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione

2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione (PubChem CID 117064119) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
PubChem CID117064119
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
SMILESCC1(C)OC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-13(2)10(17-13)7-14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3
InChIKeyFDYCHVHZAJYZNL-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
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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Related Compounds

2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 10567761
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione
CID 11268235
2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459425
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-[[(3aR,4R,6R,6aR)-2,2-diethyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]isoindole-1,3-dione
CID 72700807
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 10453670
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
CID 58618393

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione (CID 117064119) is 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione is CC1(C)OC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is FDYCHVHZAJYZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(2)10(17-13)7-14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione?
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 117064119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).