1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite

C10H22N2O3 — CID 87528955

IUPAC1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite
SMILESCCC[N+]1(COCC)CCCC1.O=N[O-]
InChIInChI=1S/C10H22NO.HNO2/c1-3-7-11(10-12-4-2)8-5-6-9-11;2-1-3/h3-10H2,1-2H3;(H,2,3)/q+1;/p-1
InChIKeyLDAXJEMWXHHMEO-UHFFFAOYSA-M
MW218.30 g/mol
LogP2.25
Rot. Bonds5

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

1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite (PubChem CID 87528955) has the molecular formula C10H22N2O3 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite.

Molecular Properties

Compound Name1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite
PubChem CID87528955
Molecular FormulaC10H22N2O3
Molecular Weight218.30 g/mol
Exact Mass218.16
IUPAC Name1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite
SMILESCCC[N+]1(COCC)CCCC1.O=N[O-]
InChIInChI=1S/C10H22NO.HNO2/c1-3-7-11(10-12-4-2)8-5-6-9-11;2-1-3/h3-10H2,1-2H3;(H,2,3)/q+1;/p-1
InChIKeyLDAXJEMWXHHMEO-UHFFFAOYSA-M
XLogP2.25
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Methoxymethyl)-1-methylpyrrolidin-1-ium nitrate
CID 68432671
1-Tert-butyl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
CID 68646253
1-Propan-2-yl-1-(propoxymethyl)pyrrolidin-1-ium nitrate
CID 68646284
1-(Methoxymethyl)-1-(2-methylpropyl)pyrrolidin-1-ium nitrate
CID 68646291
1-(Propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium nitrate
CID 68646302
1-Propan-2-yl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
CID 68646304
1-Tert-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
CID 68646306
1-Ethyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
CID 68646363
1-(Ethoxymethyl)-1-methylpyrrolidin-1-ium nitrate
CID 68646398
1-(Methoxymethyl)-1-propan-2-ylpyrrolidin-1-ium nitrate
CID 68646401
1-Butyl-1-(methoxymethyl)pyrrolidin-1-ium nitrate
CID 68646412
1-Ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium nitrate
CID 68646435

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The IUPAC name of 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite (CID 87528955) is 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite.
What is the SMILES notation for 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The canonical SMILES for 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite is CCC[N+]1(COCC)CCCC1.O=N[O-].
What is the InChIKey of 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
The InChIKey is LDAXJEMWXHHMEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO.HNO2/c1-3-7-11(10-12-4-2)8-5-6-9-11;2-1-3/h3-10H2,1-2H3;(H,2,3)/q+1;/p-1.
What are the key properties of 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite?
1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite has a molecular weight of 218.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-1-propylpyrrolidin-1-ium nitrite is sourced from PubChem (CID 87528955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).