1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite

C11H24N2O3 — CID 87528921

IUPAC1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite
SMILESCCCOC[N+]1(CCC)CCCC1.O=N[O-]
InChIInChI=1S/C11H24NO.HNO2/c1-3-7-12(8-5-6-9-12)11-13-10-4-2;2-1-3/h3-11H2,1-2H3;(H,2,3)/q+1;/p-1
InChIKeyVQAVINGEXKRFHF-UHFFFAOYSA-M
MW232.32 g/mol
LogP2.64
Rot. Bonds6

About 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite

1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite (PubChem CID 87528921) has the molecular formula C11H24N2O3 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite.

Molecular Properties

Compound Name1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite
PubChem CID87528921
Molecular FormulaC11H24N2O3
Molecular Weight232.32 g/mol
Exact Mass232.18
IUPAC Name1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite
SMILESCCCOC[N+]1(CCC)CCCC1.O=N[O-]
InChIInChI=1S/C11H24NO.HNO2/c1-3-7-12(8-5-6-9-12)11-13-10-4-2;2-1-3/h3-11H2,1-2H3;(H,2,3)/q+1;/p-1
InChIKeyVQAVINGEXKRFHF-UHFFFAOYSA-M
XLogP2.64
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The IUPAC name of 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite (CID 87528921) is 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite.
What is the SMILES notation for 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The canonical SMILES for 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite is CCCOC[N+]1(CCC)CCCC1.O=N[O-].
What is the InChIKey of 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The InChIKey is VQAVINGEXKRFHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24NO.HNO2/c1-3-7-12(8-5-6-9-12)11-13-10-4-2;2-1-3/h3-11H2,1-2H3;(H,2,3)/q+1;/p-1.
What are the key properties of 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite has a molecular weight of 232.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propoxymethyl)-1-propylpyrrolidin-1-ium nitrite is sourced from PubChem (CID 87528921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).