[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid

C15H10BF2N3O4 — CID 162682326

IUPAC[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)cc4c3OC(F)(F)O4)ccc12
InChIInChI=1S/C15H10BF2N3O4/c17-15(18)24-13-5-8(16(22)23)4-10(14(13)25-15)7-1-2-9-11(19)6-20-21-12(9)3-7/h1-6,22-23H,(H2,19,21)
InChIKeyZUKCKMYIRIEOFA-UHFFFAOYSA-N
MW345.07 g/mol
LogP0.88
Rot. Bonds2

About [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid

[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid (PubChem CID 162682326) has the molecular formula C15H10BF2N3O4 and a molecular weight of 345.07 g/mol. Its IUPAC name is [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid.

Molecular Properties

Compound Name[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid
PubChem CID162682326
Molecular FormulaC15H10BF2N3O4
Molecular Weight345.07 g/mol
Exact Mass345.07
IUPAC Name[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)cc4c3OC(F)(F)O4)ccc12
InChIInChI=1S/C15H10BF2N3O4/c17-15(18)24-13-5-8(16(22)23)4-10(14(13)25-15)7-1-2-9-11(19)6-20-21-12(9)3-7/h1-6,22-23H,(H2,19,21)
InChIKeyZUKCKMYIRIEOFA-UHFFFAOYSA-N
XLogP0.88
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.07
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid?
The IUPAC name of [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid (CID 162682326) is [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid.
What is the SMILES notation for [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid?
The canonical SMILES for [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid is Nc1cnnc2cc(-c3cc(B(O)O)cc4c3OC(F)(F)O4)ccc12.
What is the InChIKey of [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid?
The InChIKey is ZUKCKMYIRIEOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF2N3O4/c17-15(18)24-13-5-8(16(22)23)4-10(14(13)25-15)7-1-2-9-11(19)6-20-21-12(9)3-7/h1-6,22-23H,(H2,19,21).
What are the key properties of [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid?
[7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid has a molecular weight of 345.07 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-aminocinnolin-7-yl)-2,2-difluoro-1,3-benzodioxol-5-yl]boronic acid is sourced from PubChem (CID 162682326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).