N-methyliminodiethyl boronate

C5H11BNO2 — CID 88996031

IUPAC—
SMILESCN1CCO[B]OCC1
InChIInChI=1S/C5H11BNO2/c1-7-2-4-8-6-9-5-3-7/h2-5H2,1H3
InChIKeyJNHRGQSSEZIJBZ-UHFFFAOYSA-N
MW127.96 g/mol
LogP-0.50
Rot. Bonds

About N-methyliminodiethyl boronate

N-methyliminodiethyl boronate (PubChem CID 88996031) has the molecular formula C5H11BNO2 and a molecular weight of 127.96 g/mol.

Molecular Properties

Compound NameN-methyliminodiethyl boronate
PubChem CID88996031
Molecular FormulaC5H11BNO2
Molecular Weight127.96 g/mol
Exact Mass128.09
IUPAC Name—
SMILESCN1CCO[B]OCC1
InChIInChI=1S/C5H11BNO2/c1-7-2-4-8-6-9-5-3-7/h2-5H2,1H3
InChIKeyJNHRGQSSEZIJBZ-UHFFFAOYSA-N
XLogP-0.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.96
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
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 N-methyliminodiethyl boronate?
The IUPAC name of N-methyliminodiethyl boronate (CID 88996031) is not available.
What is the SMILES notation for N-methyliminodiethyl boronate?
The canonical SMILES for N-methyliminodiethyl boronate is CN1CCO[B]OCC1.
What is the InChIKey of N-methyliminodiethyl boronate?
The InChIKey is JNHRGQSSEZIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BNO2/c1-7-2-4-8-6-9-5-3-7/h2-5H2,1H3.
What are the key properties of N-methyliminodiethyl boronate?
N-methyliminodiethyl boronate has a molecular weight of 127.96 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyliminodiethyl boronate is sourced from PubChem (CID 88996031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).