(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate

C9H18N2O4 — CID 20740531

IUPAC(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate
SMILESCC1C(O[N+](=O)[O-])C(C)(C)[NH+]([O-])C1(C)C
InChIInChI=1S/C9H18N2O4/c1-6-7(15-11(13)14)9(4,5)10(12)8(6,2)3/h6-7,10H,1-5H3
InChIKeyXLUGBLNXOIGQGR-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.15
Rot. Bonds2

About (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate

(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate (PubChem CID 20740531) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate.

Molecular Properties

Compound Name(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate
PubChem CID20740531
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate
SMILESCC1C(O[N+](=O)[O-])C(C)(C)[NH+]([O-])C1(C)C
InChIInChI=1S/C9H18N2O4/c1-6-7(15-11(13)14)9(4,5)10(12)8(6,2)3/h6-7,10H,1-5H3
InChIKeyXLUGBLNXOIGQGR-UHFFFAOYSA-N
XLogP0.15
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate?
The IUPAC name of (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate (CID 20740531) is (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate.
What is the SMILES notation for (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate?
The canonical SMILES for (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate is CC1C(O[N+](=O)[O-])C(C)(C)[NH+]([O-])C1(C)C.
What is the InChIKey of (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate?
The InChIKey is XLUGBLNXOIGQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6-7(15-11(13)14)9(4,5)10(12)8(6,2)3/h6-7,10H,1-5H3.
What are the key properties of (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate?
(2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate has a molecular weight of 218.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4,5,5-pentamethyl-1-oxidopyrrolidin-1-ium-3-yl) nitrate is sourced from PubChem (CID 20740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).