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

C12H16BF4N3O2 — CID 20841699

IUPAC2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
SMILESCOc1cc(N2CCCC2)c(OC)cc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C12H16N3O2.BF4/c1-16-11-8-10(15-5-3-4-6-15)12(17-2)7-9(11)14-13;2-1(3,4)5/h7-8H,3-6H2,1-2H3;/q+1;-1
InChIKeyNTPPWURWYBWXKW-UHFFFAOYSA-N
MW321.08 g/mol
LogP4.09
Rot. Bonds3

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

2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate (PubChem CID 20841699) has the molecular formula C12H16BF4N3O2 and a molecular weight of 321.08 g/mol. Its IUPAC name is 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
PubChem CID20841699
Molecular FormulaC12H16BF4N3O2
Molecular Weight321.08 g/mol
Exact Mass321.13
IUPAC Name2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate
SMILESCOc1cc(N2CCCC2)c(OC)cc1[N+]#N.F[B-](F)(F)F
InChIInChI=1S/C12H16N3O2.BF4/c1-16-11-8-10(15-5-3-4-6-15)12(17-2)7-9(11)14-13;2-1(3,4)5/h7-8H,3-6H2,1-2H3;/q+1;-1
InChIKeyNTPPWURWYBWXKW-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The IUPAC name of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate (CID 20841699) is 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate.
What is the SMILES notation for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The canonical SMILES for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate is COc1cc(N2CCCC2)c(OC)cc1[N+]#N.F[B-](F)(F)F.
What is the InChIKey of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
The InChIKey is NTPPWURWYBWXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O2.BF4/c1-16-11-8-10(15-5-3-4-6-15)12(17-2)7-9(11)14-13;2-1(3,4)5/h7-8H,3-6H2,1-2H3;/q+1;-1.
What are the key properties of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate?
2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate has a molecular weight of 321.08 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzenediazonium tetrafluoroborate is sourced from PubChem (CID 20841699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).