4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione

C13H13NO3 — CID 154376966

IUPAC4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(C1CCCO1)C2=O
InChIInChI=1S/C13H13NO3/c1-8-4-2-5-9-11(8)13(16)14(12(9)15)10-6-3-7-17-10/h2,4-5,10H,3,6-7H2,1H3
InChIKeyABCGXMFBTSSFIB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.73
Rot. Bonds1

About 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione

4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione (PubChem CID 154376966) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione
PubChem CID154376966
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(C1CCCO1)C2=O
InChIInChI=1S/C13H13NO3/c1-8-4-2-5-9-11(8)13(16)14(12(9)15)10-6-3-7-17-10/h2,4-5,10H,3,6-7H2,1H3
InChIKeyABCGXMFBTSSFIB-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
2-hydroxy-4-methylisoindole-1,3-dione
CID 15893222
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
4-amino-2-(4-methylcyclohexyl)isoindole-1,3-dione
CID 43209492
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
4-amino-2-(4,4-dimethylcycloheptyl)isoindole-1,3-dione
CID 65084134
3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
CID 177344144
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
(3R)-3-(aminomethyl)-2-[[(2R)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 125450679
2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione
CID 21445678

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione?
The IUPAC name of 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione (CID 154376966) is 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione is Cc1cccc2c1C(=O)N(C1CCCO1)C2=O.
What is the InChIKey of 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione?
The InChIKey is ABCGXMFBTSSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-4-2-5-9-11(8)13(16)14(12(9)15)10-6-3-7-17-10/h2,4-5,10H,3,6-7H2,1H3.
What are the key properties of 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione?
4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 154376966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).