N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide

C12H18BN3O3 — CID 75487223

IUPACN-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide
SMILESCC1(C)OB(c2ccc(/N=C/NO)nc2)OC1(C)C
InChIInChI=1S/C12H18BN3O3/c1-11(2)12(3,4)19-13(18-11)9-5-6-10(14-7-9)15-8-16-17/h5-8,17H,1-4H3,(H,14,15,16)
InChIKeyXEZSVYQZEXCPGD-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.02
Rot. Bonds3

About N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide

N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide (PubChem CID 75487223) has the molecular formula C12H18BN3O3 and a molecular weight of 263.11 g/mol. Its IUPAC name is N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide
PubChem CID75487223
Molecular FormulaC12H18BN3O3
Molecular Weight263.11 g/mol
Exact Mass263.14
IUPAC NameN-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide
SMILESCC1(C)OB(c2ccc(/N=C/NO)nc2)OC1(C)C
InChIInChI=1S/C12H18BN3O3/c1-11(2)12(3,4)19-13(18-11)9-5-6-10(14-7-9)15-8-16-17/h5-8,17H,1-4H3,(H,14,15,16)
InChIKeyXEZSVYQZEXCPGD-UHFFFAOYSA-N
XLogP1.02
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide?
The IUPAC name of N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide (CID 75487223) is N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide.
What is the SMILES notation for N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide?
The canonical SMILES for N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide is CC1(C)OB(c2ccc(/N=C/NO)nc2)OC1(C)C.
What is the InChIKey of N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide?
The InChIKey is XEZSVYQZEXCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O3/c1-11(2)12(3,4)19-13(18-11)9-5-6-10(14-7-9)15-8-16-17/h5-8,17H,1-4H3,(H,14,15,16).
What are the key properties of N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide?
N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide has a molecular weight of 263.11 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanimidamide is sourced from PubChem (CID 75487223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).