(2-nitrooxyoxolan-3-yl) nitrate

C4H6N2O7 — CID 87368612

IUPAC(2-nitrooxyoxolan-3-yl) nitrate
SMILESO=[N+]([O-])OC1CCOC1O[N+](=O)[O-]
InChIInChI=1S/C4H6N2O7/c7-5(8)12-3-1-2-11-4(3)13-6(9)10/h3-4H,1-2H2
InChIKeyNDJYKHCYPOLDCK-UHFFFAOYSA-N
MW194.10 g/mol
LogP-0.48
Rot. Bonds4

About (2-nitrooxyoxolan-3-yl) nitrate

(2-nitrooxyoxolan-3-yl) nitrate (PubChem CID 87368612) has the molecular formula C4H6N2O7 and a molecular weight of 194.10 g/mol. Its IUPAC name is (2-nitrooxyoxolan-3-yl) nitrate.

Molecular Properties

Compound Name(2-nitrooxyoxolan-3-yl) nitrate
PubChem CID87368612
Molecular FormulaC4H6N2O7
Molecular Weight194.10 g/mol
Exact Mass194.02
IUPAC Name(2-nitrooxyoxolan-3-yl) nitrate
SMILESO=[N+]([O-])OC1CCOC1O[N+](=O)[O-]
InChIInChI=1S/C4H6N2O7/c7-5(8)12-3-1-2-11-4(3)13-6(9)10/h3-4H,1-2H2
InChIKeyNDJYKHCYPOLDCK-UHFFFAOYSA-N
XLogP-0.48
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrooxyoxolan-3-yl) nitrate?
The IUPAC name of (2-nitrooxyoxolan-3-yl) nitrate (CID 87368612) is (2-nitrooxyoxolan-3-yl) nitrate.
What is the SMILES notation for (2-nitrooxyoxolan-3-yl) nitrate?
The canonical SMILES for (2-nitrooxyoxolan-3-yl) nitrate is O=[N+]([O-])OC1CCOC1O[N+](=O)[O-].
What is the InChIKey of (2-nitrooxyoxolan-3-yl) nitrate?
The InChIKey is NDJYKHCYPOLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O7/c7-5(8)12-3-1-2-11-4(3)13-6(9)10/h3-4H,1-2H2.
What are the key properties of (2-nitrooxyoxolan-3-yl) nitrate?
(2-nitrooxyoxolan-3-yl) nitrate has a molecular weight of 194.10 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrooxyoxolan-3-yl) nitrate is sourced from PubChem (CID 87368612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).