1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate

C9H20N2O4 — CID 68646401

IUPAC1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate
SMILESCOC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C9H20NO.NO3/c1-9(2)10(8-11-3)6-4-5-7-10;2-1(3)4/h9H,4-8H2,1-3H3;/q+1;-1
InChIKeyXUYVPGFBBADEIM-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.37
Rot. Bonds3

About 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate

1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate (PubChem CID 68646401) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate
PubChem CID68646401
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate
SMILESCOC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C9H20NO.NO3/c1-9(2)10(8-11-3)6-4-5-7-10;2-1(3)4/h9H,4-8H2,1-3H3;/q+1;-1
InChIKeyXUYVPGFBBADEIM-UHFFFAOYSA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate?
The IUPAC name of 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate (CID 68646401) is 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate?
The canonical SMILES for 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate is COC[N+]1(C(C)C)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate?
The InChIKey is XUYVPGFBBADEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO.NO3/c1-9(2)10(8-11-3)6-4-5-7-10;2-1(3)4/h9H,4-8H2,1-3H3;/q+1;-1.
What are the key properties of 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate?
1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate has a molecular weight of 220.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).