ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione

C15H19NO4 — CID 176963407

IUPACethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
SMILESCC.CC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C13H13NO4.C2H6/c1-8-17-6-9(7-18-8)14-12(15)10-4-2-3-5-11(10)13(14)16;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyBUJFQXZEKWHZOQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.07
Rot. Bonds1

About ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione

ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione (PubChem CID 176963407) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
PubChem CID176963407
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
SMILESCC.CC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C13H13NO4.C2H6/c1-8-17-6-9(7-18-8)14-12(15)10-4-2-3-5-11(10)13(14)16;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyBUJFQXZEKWHZOQ-UHFFFAOYSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde
CID 146503193
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
CID 121003419
2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
CID 166323787
2-cyclodecylisoindole-1,3-dione
CID 123786237
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
azane;2-(3-methoxycyclobutyl)isoindole-1,3-dione
CID 138706686
2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
CID 87664820
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)isoindole-1,3-dione
CID 118387975
2-(trioxolan-4-yl)isoindole-1,3-dione
CID 91256491

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione?
The IUPAC name of ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione (CID 176963407) is ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione.
What is the SMILES notation for ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione?
The canonical SMILES for ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione is CC.CC1OCC(N2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione?
The InChIKey is BUJFQXZEKWHZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4.C2H6/c1-8-17-6-9(7-18-8)14-12(15)10-4-2-3-5-11(10)13(14)16;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione?
ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione has a molecular weight of 277.32 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 176963407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).