(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid

C11H17BN2O5 — CID 56844372

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H17BN2O5/c1-10(2,15)11(3,4)19-12(16)8-5-6-9(13-7-8)14(17)18/h5-7,15-16H,1-4H3
InChIKeyZGHMQJKREPGGNA-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.24
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid (PubChem CID 56844372) has the molecular formula C11H17BN2O5 and a molecular weight of 268.08 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid
PubChem CID56844372
Molecular FormulaC11H17BN2O5
Molecular Weight268.08 g/mol
Exact Mass268.12
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H17BN2O5/c1-10(2,15)11(3,4)19-12(16)8-5-6-9(13-7-8)14(17)18/h5-7,15-16H,1-4H3
InChIKeyZGHMQJKREPGGNA-UHFFFAOYSA-N
XLogP0.24
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid (CID 56844372) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid?
The InChIKey is ZGHMQJKREPGGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O5/c1-10(2,15)11(3,4)19-12(16)8-5-6-9(13-7-8)14(17)18/h5-7,15-16H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid has a molecular weight of 268.08 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-nitro-3-pyridinyl)borinic acid is sourced from PubChem (CID 56844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).