[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid

C8H12BNO3 — CID 53398487

IUPAC[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid
SMILESCC(C)(O)c1ccc(B(O)O)nc1
InChIInChI=1S/C8H12BNO3/c1-8(2,11)6-3-4-7(9(12)13)10-5-6/h3-5,11-13H,1-2H3
InChIKeyMDUJCRYLWPZMTA-UHFFFAOYSA-N
MW181.00 g/mol
LogP-1.01
Rot. Bonds2

About [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid

[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid (PubChem CID 53398487) has the molecular formula C8H12BNO3 and a molecular weight of 181.00 g/mol. Its IUPAC name is [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid
PubChem CID53398487
Molecular FormulaC8H12BNO3
Molecular Weight181.00 g/mol
Exact Mass181.09
IUPAC Name[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid
SMILESCC(C)(O)c1ccc(B(O)O)nc1
InChIInChI=1S/C8H12BNO3/c1-8(2,11)6-3-4-7(9(12)13)10-5-6/h3-5,11-13H,1-2H3
InChIKeyMDUJCRYLWPZMTA-UHFFFAOYSA-N
XLogP-1.01
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-fluoro-3-pyridinyl)propan-2-ol
CID 69476595
ethane;2-(6-propan-2-yl-3-pyridinyl)propan-2-ol
CID 142544002
[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55267383
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 67743225
(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one
CID 169167080
2-(5-chloro-3-methoxy-2-pyridinyl)propan-2-ol
CID 84670350
2-(4-fluorophenyl)propan-2-ol
CID 637733
[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55266103
2-[6-(4-tert-butyl-2-methylpiperazin-1-yl)-3-pyridinyl]propan-2-ol
CID 129268145
[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 53484303
1,1,1-trifluoro-2-(6-methyl-3-pyridinyl)propan-2-ol
CID 127018337
ethane;2-(3-methoxy-4-methylphenyl)propan-2-ol
CID 145081687

Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid?
The IUPAC name of [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid (CID 53398487) is [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid.
What is the SMILES notation for [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid?
The canonical SMILES for [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid is CC(C)(O)c1ccc(B(O)O)nc1.
What is the InChIKey of [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid?
The InChIKey is MDUJCRYLWPZMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3/c1-8(2,11)6-3-4-7(9(12)13)10-5-6/h3-5,11-13H,1-2H3.
What are the key properties of [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid?
[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid has a molecular weight of 181.00 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid is sourced from PubChem (CID 53398487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).