[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid

C16H14B2N2O2 — CID 140881583

IUPAC[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C16H14B2N2O2/c21-18(22)13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,19-22H
InChIKeyHPXWQSDFMOVMQC-UHFFFAOYSA-N
MW287.92 g/mol
LogP0.75
Rot. Bonds2

About [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid

[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid (PubChem CID 140881583) has the molecular formula C16H14B2N2O2 and a molecular weight of 287.92 g/mol. Its IUPAC name is [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
PubChem CID140881583
Molecular FormulaC16H14B2N2O2
Molecular Weight287.92 g/mol
Exact Mass288.12
IUPAC Name[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1B1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C16H14B2N2O2/c21-18(22)13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,19-22H
InChIKeyHPXWQSDFMOVMQC-UHFFFAOYSA-N
XLogP0.75
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.92
LogP ≤ 50.75
H-Bond Donors ≤ 54
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 [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid?
The IUPAC name of [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid (CID 140881583) is [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid.
What is the SMILES notation for [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid?
The canonical SMILES for [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid is OB(O)c1ccccc1B1Nc2cccc3cccc(c23)N1.
What is the InChIKey of [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid?
The InChIKey is HPXWQSDFMOVMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2N2O2/c21-18(22)13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,19-22H.
What are the key properties of [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid?
[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid has a molecular weight of 287.92 g/mol, XLogP of 0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid is sourced from PubChem (CID 140881583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).