2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate

C12H12N2O6 — CID 70470146

IUPAC2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
SMILESCCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C12H12N2O6/c1-2-19-8-3-4-9-10(7-8)12(16)13(11(9)15)5-6-20-14(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyQTILCXUUNBVCHO-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.89
Rot. Bonds6

About 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate

2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate (PubChem CID 70470146) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
PubChem CID70470146
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
SMILESCCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C12H12N2O6/c1-2-19-8-3-4-9-10(7-8)12(16)13(11(9)15)5-6-20-14(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyQTILCXUUNBVCHO-UHFFFAOYSA-N
XLogP0.89
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.89
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate?
The IUPAC name of 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate (CID 70470146) is 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate.
What is the SMILES notation for 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate?
The canonical SMILES for 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate is CCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate?
The InChIKey is QTILCXUUNBVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-19-8-3-4-9-10(7-8)12(16)13(11(9)15)5-6-20-14(17)18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate?
2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate has a molecular weight of 280.24 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate is sourced from PubChem (CID 70470146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).