1,3-diazinan-5-ylboronic acid

C4H11BN2O2 — CID 42608850

IUPAC1,3-diazinan-5-ylboronic acid
SMILESOB(O)C1CNCNC1
InChIInChI=1S/C4H11BN2O2/c8-5(9)4-1-6-3-7-2-4/h4,6-9H,1-3H2
InChIKeyZPLQJZKVTLIOJJ-UHFFFAOYSA-N
MW129.96 g/mol
LogP-2.02
Rot. Bonds1

About 1,3-diazinan-5-ylboronic acid

1,3-diazinan-5-ylboronic acid (PubChem CID 42608850) has the molecular formula C4H11BN2O2 and a molecular weight of 129.96 g/mol. Its IUPAC name is 1,3-diazinan-5-ylboronic acid.

Molecular Properties

Compound Name1,3-diazinan-5-ylboronic acid
PubChem CID42608850
Molecular FormulaC4H11BN2O2
Molecular Weight129.96 g/mol
Exact Mass130.09
IUPAC Name1,3-diazinan-5-ylboronic acid
SMILESOB(O)C1CNCNC1
InChIInChI=1S/C4H11BN2O2/c8-5(9)4-1-6-3-7-2-4/h4,6-9H,1-3H2
InChIKeyZPLQJZKVTLIOJJ-UHFFFAOYSA-N
XLogP-2.02
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.96
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
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 1,3-diazinan-5-ylboronic acid?
The IUPAC name of 1,3-diazinan-5-ylboronic acid (CID 42608850) is 1,3-diazinan-5-ylboronic acid.
What is the SMILES notation for 1,3-diazinan-5-ylboronic acid?
The canonical SMILES for 1,3-diazinan-5-ylboronic acid is OB(O)C1CNCNC1.
What is the InChIKey of 1,3-diazinan-5-ylboronic acid?
The InChIKey is ZPLQJZKVTLIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BN2O2/c8-5(9)4-1-6-3-7-2-4/h4,6-9H,1-3H2.
What are the key properties of 1,3-diazinan-5-ylboronic acid?
1,3-diazinan-5-ylboronic acid has a molecular weight of 129.96 g/mol, XLogP of -2.02, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinan-5-ylboronic acid is sourced from PubChem (CID 42608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).