(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate

C10H17N3O8 — CID 85469843

IUPAC(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H17N3O8/c1-6(14)19-11-9(2,3)7(20-12(15)16)8(10(11,4)5)21-13(17)18/h7-8H,1-5H3
InChIKeySFEVDXRZZUPLOP-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.49
Rot. Bonds5

About (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate

(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate (PubChem CID 85469843) has the molecular formula C10H17N3O8 and a molecular weight of 307.26 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate
PubChem CID85469843
Molecular FormulaC10H17N3O8
Molecular Weight307.26 g/mol
Exact Mass307.10
IUPAC Name(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H17N3O8/c1-6(14)19-11-9(2,3)7(20-12(15)16)8(10(11,4)5)21-13(17)18/h7-8H,1-5H3
InChIKeySFEVDXRZZUPLOP-UHFFFAOYSA-N
XLogP0.49
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate?
The IUPAC name of (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate (CID 85469843) is (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate.
What is the SMILES notation for (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate?
The canonical SMILES for (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate is CC(=O)ON1C(C)(C)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C.
What is the InChIKey of (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate?
The InChIKey is SFEVDXRZZUPLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O8/c1-6(14)19-11-9(2,3)7(20-12(15)16)8(10(11,4)5)21-13(17)18/h7-8H,1-5H3.
What are the key properties of (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate?
(2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate has a molecular weight of 307.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyl-3,4-dinitrooxypyrrolidin-1-yl) acetate is sourced from PubChem (CID 85469843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).