[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate

C12H12N2O6 — CID 18949902

IUPAC[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-8(15)20-12-10-5-3-2-4-9(10)11(16)13(12)6-7-19-14(17)18/h2-5,12H,6-7H2,1H3
InChIKeyIFCDRTQIZXWUFY-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.91
Rot. Bonds5

About [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate

[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate (PubChem CID 18949902) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate
PubChem CID18949902
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-8(15)20-12-10-5-3-2-4-9(10)11(16)13(12)6-7-19-14(17)18/h2-5,12H,6-7H2,1H3
InChIKeyIFCDRTQIZXWUFY-UHFFFAOYSA-N
XLogP0.91
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate?
The IUPAC name of [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate (CID 18949902) is [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate?
The canonical SMILES for [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate is CC(=O)OC1c2ccccc2C(=O)N1CCO[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate?
The InChIKey is IFCDRTQIZXWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-8(15)20-12-10-5-3-2-4-9(10)11(16)13(12)6-7-19-14(17)18/h2-5,12H,6-7H2,1H3.
What are the key properties of [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate?
[2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate has a molecular weight of 280.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrooxyethyl)-3-oxo-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 18949902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).