2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate

C14H20BF4N3O2 — CID 21118152

IUPAC2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
SMILESCCOc1cc(N2CCCC2)c(OCC)cc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C14H20N3O2.BF4/c1-3-18-13-10-12(17-7-5-6-8-17)14(19-4-2)9-11(13)16-15;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q+1;-1
InChIKeyWQHVNJMUTDYLEJ-UHFFFAOYSA-N
MW349.14 g/mol
LogP4.87
Rot. Bonds5

About 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate

2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate (PubChem CID 21118152) has the molecular formula C14H20BF4N3O2 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
PubChem CID21118152
Molecular FormulaC14H20BF4N3O2
Molecular Weight349.14 g/mol
Exact Mass349.16
IUPAC Name2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
SMILESCCOc1cc(N2CCCC2)c(OCC)cc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C14H20N3O2.BF4/c1-3-18-13-10-12(17-7-5-6-8-17)14(19-4-2)9-11(13)16-15;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q+1;-1
InChIKeyWQHVNJMUTDYLEJ-UHFFFAOYSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The IUPAC name of 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate (CID 21118152) is 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate.
What is the SMILES notation for 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The canonical SMILES for 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate is CCOc1cc(N2CCCC2)c(OCC)cc1[N+]#N.F[B-](F)(F)F.
What is the InChIKey of 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The InChIKey is WQHVNJMUTDYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O2.BF4/c1-3-18-13-10-12(17-7-5-6-8-17)14(19-4-2)9-11(13)16-15;2-1(3,4)5/h9-10H,3-8H2,1-2H3;/q+1;-1.
What are the key properties of 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate has a molecular weight of 349.14 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate is sourced from PubChem (CID 21118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).