2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane

C11H13NO3 — CID 163245849

IUPAC2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane
SMILESC1CO1.CN1C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C9H9NO2.C2H4O/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2-3-1/h4-5H,2-3H2,1H3;1-2H2
InChIKeyQABWOSALOIUBDF-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.65
Rot. Bonds

About 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane

2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane (PubChem CID 163245849) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane.

Molecular Properties

Compound Name2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane
PubChem CID163245849
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane
SMILESC1CO1.CN1C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C9H9NO2.C2H4O/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2-3-1/h4-5H,2-3H2,1H3;1-2H2
InChIKeyQABWOSALOIUBDF-UHFFFAOYSA-N
XLogP0.65
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.65
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

2,4-dimethyl-5,6-dihydroisoindole-1,3-dione;ethane;methanamine
CID 178085358
3-(cyclohexen-1-yl)-1,4-dimethylpyrrole-2,5-dione
CID 70597103
7,17-dimethyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,5(9),11,15(19)-pentaene-6,8,16,18-tetrone;ethane
CID 123946447
3,4,7,8-tetrahydro-2H-1,4-benzoxazepin-5-one
CID 144786677
2-methyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
CID 21434753
3-(4-methoxyphenyl)-1-methyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110556352
2,7-dimethylcyclohepta-2,6-dien-1-one
CID 130027254
12-methyl-5-(4-methylphenyl)-5,12-diazatricyclo[8.3.0.03,7]trideca-1(10),2,7-triene-4,6,11,13-tetrone
CID 143097053
5,6-dichloro-2-methylisoindole-1,3-dione
CID 13152716
1,5-dimethyl-3H-pyrrol-2-one
CID 119097556
N-(2-methyl-1,3-dioxoisoindol-5-yl)morpholine-4-carboxamide
CID 24664341
methane;4-methylmorpholine;1-methylpiperidine;1-methylpyrrole-2,5-dione;1-methylpyrrolidine
CID 158818111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane?
The IUPAC name of 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane (CID 163245849) is 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane.
What is the SMILES notation for 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane?
The canonical SMILES for 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane is C1CO1.CN1C(=O)C2=CCCC=C2C1=O.
What is the InChIKey of 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane?
The InChIKey is QABWOSALOIUBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C2H4O/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2-3-1/h4-5H,2-3H2,1H3;1-2H2.
What are the key properties of 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane?
2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane has a molecular weight of 207.23 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6-dihydroisoindole-1,3-dione;oxirane is sourced from PubChem (CID 163245849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).