5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid

C11H14BNO4 — CID 53433818

IUPAC5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid
SMILESCC1(C)COB(c2cncc(C(=O)O)c2)OC1
InChIInChI=1S/C11H14BNO4/c1-11(2)6-16-12(17-7-11)9-3-8(10(14)15)4-13-5-9/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyMNAXGUWPWDIWBK-UHFFFAOYSA-N
MW235.05 g/mol
LogP0.55
Rot. Bonds2

About 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid (PubChem CID 53433818) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid
PubChem CID53433818
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid
SMILESCC1(C)COB(c2cncc(C(=O)O)c2)OC1
InChIInChI=1S/C11H14BNO4/c1-11(2)6-16-12(17-7-11)9-3-8(10(14)15)4-13-5-9/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyMNAXGUWPWDIWBK-UHFFFAOYSA-N
XLogP0.55
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid (CID 53433818) is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid is CC1(C)COB(c2cncc(C(=O)O)c2)OC1.
What is the InChIKey of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is MNAXGUWPWDIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO4/c1-11(2)6-16-12(17-7-11)9-3-8(10(14)15)4-13-5-9/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid?
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 235.05 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 53433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).