1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate

C8H18N2O4 — CID 68646363

IUPAC1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
SMILESCC[N+]1(COC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H18NO.NO3/c1-3-9(8-10-2)6-4-5-7-9;2-1(3)4/h3-8H2,1-2H3;/q+1;-1
InChIKeyBTRLRJKRLIPTOO-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.98
Rot. Bonds3

About 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate

1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate (PubChem CID 68646363) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate.

Molecular Properties

Compound Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
PubChem CID68646363
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
SMILESCC[N+]1(COC)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C8H18NO.NO3/c1-3-9(8-10-2)6-4-5-7-9;2-1(3)4/h3-8H2,1-2H3;/q+1;-1
InChIKeyBTRLRJKRLIPTOO-UHFFFAOYSA-N
XLogP0.98
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.98
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-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The IUPAC name of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate (CID 68646363) is 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate.
What is the SMILES notation for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The canonical SMILES for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate is CC[N+]1(COC)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
The InChIKey is BTRLRJKRLIPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO.NO3/c1-3-9(8-10-2)6-4-5-7-9;2-1(3)4/h3-8H2,1-2H3;/q+1;-1.
What are the key properties of 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate?
1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate has a molecular weight of 206.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate is sourced from PubChem (CID 68646363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).