[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid

C15H13BN2O2 — CID 137349137

IUPAC[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
SMILESNc1nccc2cc(-c3cccc(B(O)O)c3)ccc12
InChIInChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)
InChIKeyCCUGLTODPQTEBR-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.16
Rot. Bonds2

About [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid

[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid (PubChem CID 137349137) has the molecular formula C15H13BN2O2 and a molecular weight of 264.09 g/mol. Its IUPAC name is [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
PubChem CID137349137
Molecular FormulaC15H13BN2O2
Molecular Weight264.09 g/mol
Exact Mass264.11
IUPAC Name[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
SMILESNc1nccc2cc(-c3cccc(B(O)O)c3)ccc12
InChIInChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)
InChIKeyCCUGLTODPQTEBR-UHFFFAOYSA-N
XLogP1.16
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid?
The IUPAC name of [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid (CID 137349137) is [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid is Nc1nccc2cc(-c3cccc(B(O)O)c3)ccc12.
What is the InChIKey of [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid?
The InChIKey is CCUGLTODPQTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18).
What are the key properties of [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid?
[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid has a molecular weight of 264.09 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid is sourced from PubChem (CID 137349137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).