2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen

C12H13NO5 — CID 158595892

IUPAC2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
SMILESCC(=O)OCCON1C(=O)c2ccccc2C1=O.[H][H]
InChIInChI=1S/C12H11NO5.H2/c1-8(14)17-6-7-18-13-11(15)9-4-2-3-5-10(9)12(13)16;/h2-5H,6-7H2,1H3;1H
InChIKeyHVADGIVNZLKKKZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.02
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen

2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen (PubChem CID 158595892) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
PubChem CID158595892
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
SMILESCC(=O)OCCON1C(=O)c2ccccc2C1=O.[H][H]
InChIInChI=1S/C12H11NO5.H2/c1-8(14)17-6-7-18-13-11(15)9-4-2-3-5-10(9)12(13)16;/h2-5H,6-7H2,1H3;1H
InChIKeyHVADGIVNZLKKKZ-UHFFFAOYSA-N
XLogP1.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-(2-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 175182772
2-aminooxyethanol;2-(2-hydroxyethoxy)isoindole-1,3-dione;hydrochloride
CID 158649274
2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
CID 67469414
2-(1,3-dioxoisoindol-2-yl)oxyethyl N-hex-5-enyl-N-methylcarbamate
CID 130304736
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
[2-(diethoxyphosphorylmethoxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxypropyl] acetate
CID 19993553
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen (CID 158595892) is 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen is CC(=O)OCCON1C(=O)c2ccccc2C1=O.[H][H].
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen?
The InChIKey is HVADGIVNZLKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5.H2/c1-8(14)17-6-7-18-13-11(15)9-4-2-3-5-10(9)12(13)16;/h2-5H,6-7H2,1H3;1H.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen?
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen has a molecular weight of 251.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen is sourced from PubChem (CID 158595892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).