[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid

C12H15BN2O3 — CID 125117039

IUPAC[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2[C@@H]1CCCCO1
InChIInChI=1S/C12H15BN2O3/c16-13(17)10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12,16-17H,1-2,6-7H2/t12-/m0/s1
InChIKeyHLCOOOHLAYTVHT-LBPRGKRZSA-N
MW246.08 g/mol
LogP0.42
Rot. Bonds2

About [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid

[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid (PubChem CID 125117039) has the molecular formula C12H15BN2O3 and a molecular weight of 246.08 g/mol. Its IUPAC name is [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
PubChem CID125117039
Molecular FormulaC12H15BN2O3
Molecular Weight246.08 g/mol
Exact Mass246.12
IUPAC Name[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2c1cnn2[C@@H]1CCCCO1
InChIInChI=1S/C12H15BN2O3/c16-13(17)10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12,16-17H,1-2,6-7H2/t12-/m0/s1
InChIKeyHLCOOOHLAYTVHT-LBPRGKRZSA-N
XLogP0.42
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid?
The IUPAC name of [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid (CID 125117039) is [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid?
The canonical SMILES for [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid is OB(O)c1cccc2c1cnn2[C@@H]1CCCCO1.
What is the InChIKey of [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid?
The InChIKey is HLCOOOHLAYTVHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BN2O3/c16-13(17)10-4-3-5-11-9(10)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12,16-17H,1-2,6-7H2/t12-/m0/s1.
What are the key properties of [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid?
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid has a molecular weight of 246.08 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid is sourced from PubChem (CID 125117039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).