2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate

C7H11NO8 — CID 90686173

IUPAC2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate
SMILESO=CCOC(=O)OCCOCCO[N+](=O)[O-]
InChIInChI=1S/C7H11NO8/c9-1-2-14-7(10)15-5-3-13-4-6-16-8(11)12/h1H,2-6H2
InChIKeyFKRFPYCBTKQVHU-UHFFFAOYSA-N
MW237.16 g/mol
LogP-0.44
Rot. Bonds9

About 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate

2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate (PubChem CID 90686173) has the molecular formula C7H11NO8 and a molecular weight of 237.16 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate.

Molecular Properties

Compound Name2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate
PubChem CID90686173
Molecular FormulaC7H11NO8
Molecular Weight237.16 g/mol
Exact Mass237.05
IUPAC Name2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate
SMILESO=CCOC(=O)OCCOCCO[N+](=O)[O-]
InChIInChI=1S/C7H11NO8/c9-1-2-14-7(10)15-5-3-13-4-6-16-8(11)12/h1H,2-6H2
InChIKeyFKRFPYCBTKQVHU-UHFFFAOYSA-N
XLogP-0.44
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate 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-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate?
The IUPAC name of 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate (CID 90686173) is 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate.
What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate?
The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate is O=CCOC(=O)OCCOCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate?
The InChIKey is FKRFPYCBTKQVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO8/c9-1-2-14-7(10)15-5-3-13-4-6-16-8(11)12/h1H,2-6H2.
What are the key properties of 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate?
2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate has a molecular weight of 237.16 g/mol, XLogP of -0.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethoxy)ethyl 2-oxoethyl carbonate is sourced from PubChem (CID 90686173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).