1,3,4,2-dioxazaborepane

C3H7BNO2 — CID 155490923

IUPAC—
SMILES[B]1OCCCNO1
InChIInChI=1S/C3H7BNO2/c1-2-5-7-4-6-3-1/h5H,1-3H2
InChIKeyFZRWRDGQAKGXQN-UHFFFAOYSA-N
MW99.91 g/mol
LogP-0.54
Rot. Bonds

About 1,3,4,2-dioxazaborepane

1,3,4,2-dioxazaborepane (PubChem CID 155490923) has the molecular formula C3H7BNO2 and a molecular weight of 99.91 g/mol.

Molecular Properties

Compound Name1,3,4,2-dioxazaborepane
PubChem CID155490923
Molecular FormulaC3H7BNO2
Molecular Weight99.91 g/mol
Exact Mass100.06
IUPAC Name—
SMILES[B]1OCCCNO1
InChIInChI=1S/C3H7BNO2/c1-2-5-7-4-6-3-1/h5H,1-3H2
InChIKeyFZRWRDGQAKGXQN-UHFFFAOYSA-N
XLogP-0.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.91
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,3,4,2-dioxazaborepane?
The IUPAC name of 1,3,4,2-dioxazaborepane (CID 155490923) is not available.
What is the SMILES notation for 1,3,4,2-dioxazaborepane?
The canonical SMILES for 1,3,4,2-dioxazaborepane is [B]1OCCCNO1.
What is the InChIKey of 1,3,4,2-dioxazaborepane?
The InChIKey is FZRWRDGQAKGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BNO2/c1-2-5-7-4-6-3-1/h5H,1-3H2.
What are the key properties of 1,3,4,2-dioxazaborepane?
1,3,4,2-dioxazaborepane has a molecular weight of 99.91 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,2-dioxazaborepane is sourced from PubChem (CID 155490923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).