(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol

C10H18BNO5 — CID 174857512

IUPAC(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol
SMILESCC(C)(CN)OB(O)O.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C4H12BNO3/c7-5-3-1-2-4-6(5)8;1-4(2,3-6)9-5(7)8/h1-4,7-8H;7-8H,3,6H2,1-2H3
InChIKeyHCLBLTWVOFHMOA-UHFFFAOYSA-N
MW243.07 g/mol
LogP-0.19
Rot. Bonds3

About (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol

(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol (PubChem CID 174857512) has the molecular formula C10H18BNO5 and a molecular weight of 243.07 g/mol. Its IUPAC name is (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol.

Molecular Properties

Compound Name(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol
PubChem CID174857512
Molecular FormulaC10H18BNO5
Molecular Weight243.07 g/mol
Exact Mass243.13
IUPAC Name(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol
SMILESCC(C)(CN)OB(O)O.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C4H12BNO3/c7-5-3-1-2-4-6(5)8;1-4(2,3-6)9-5(7)8/h1-4,7-8H;7-8H,3,6H2,1-2H3
InChIKeyHCLBLTWVOFHMOA-UHFFFAOYSA-N
XLogP-0.19
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol?
The IUPAC name of (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol (CID 174857512) is (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol.
What is the SMILES notation for (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol?
The canonical SMILES for (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol is CC(C)(CN)OB(O)O.Oc1ccccc1O.
What is the InChIKey of (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol?
The InChIKey is HCLBLTWVOFHMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C4H12BNO3/c7-5-3-1-2-4-6(5)8;1-4(2,3-6)9-5(7)8/h1-4,7-8H;7-8H,3,6H2,1-2H3.
What are the key properties of (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol?
(1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol has a molecular weight of 243.07 g/mol, XLogP of -0.19, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropan-2-yl)oxyboronic acid;benzene-1,2-diol is sourced from PubChem (CID 174857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).