N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

C12H21BN2O3 — CID 123893081

IUPACN'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/C1COC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)9(5-14)6-15-10-7-16-8-10/h5-6,9-10,14H,7-8H2,1-4H3/b14-5+,15-6+
InChIKeyOHBKKFONXJKCCD-PWSZKDBUSA-N
MW252.12 g/mol
LogP1.57
Rot. Bonds4

About N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (PubChem CID 123893081) has the molecular formula C12H21BN2O3 and a molecular weight of 252.12 g/mol. Its IUPAC name is N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.

Molecular Properties

Compound NameN'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
PubChem CID123893081
Molecular FormulaC12H21BN2O3
Molecular Weight252.12 g/mol
Exact Mass252.16
IUPAC NameN'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/C1COC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)9(5-14)6-15-10-7-16-8-10/h5-6,9-10,14H,7-8H2,1-4H3/b14-5+,15-6+
InChIKeyOHBKKFONXJKCCD-PWSZKDBUSA-N
XLogP1.57
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The IUPAC name of N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (CID 123893081) is N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.
What is the SMILES notation for N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The canonical SMILES for N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is [H]/N=C/C(/C=N/C1COC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The InChIKey is OHBKKFONXJKCCD-PWSZKDBUSA-N. The full InChI is InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)9(5-14)6-15-10-7-16-8-10/h5-6,9-10,14H,7-8H2,1-4H3/b14-5+,15-6+.
What are the key properties of N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine has a molecular weight of 252.12 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is sourced from PubChem (CID 123893081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).