N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C14H21BN4O2 — CID 123918436

IUPACN'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H21BN4O2/c1-13(2)14(3,4)21-15(20-13)11-8-6-10(7-9-11)12(16)18-19-17-5/h6-9H,1-5H3,(H2,16,17,18)
InChIKeyJMYGJSRFWYHWSX-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.69
Rot. Bonds3

About N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 123918436) has the molecular formula C14H21BN4O2 and a molecular weight of 288.16 g/mol. Its IUPAC name is N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID123918436
Molecular FormulaC14H21BN4O2
Molecular Weight288.16 g/mol
Exact Mass288.18
IUPAC NameN'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H21BN4O2/c1-13(2)14(3,4)21-15(20-13)11-8-6-10(7-9-11)12(16)18-19-17-5/h6-9H,1-5H3,(H2,16,17,18)
InChIKeyJMYGJSRFWYHWSX-UHFFFAOYSA-N
XLogP1.69
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 123918436) is N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is C/N=N/N=C(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is JMYGJSRFWYHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN4O2/c1-13(2)14(3,4)21-15(20-13)11-8-6-10(7-9-11)12(16)18-19-17-5/h6-9H,1-5H3,(H2,16,17,18).
What are the key properties of N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 288.16 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(methyldiazenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 123918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).