N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C17H23BN2O2 — CID 88582069

IUPACN'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC=C/C=C\N=C(/N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H23BN2O2/c1-6-7-12-20-15(19)13-8-10-14(11-9-13)18-21-16(2,3)17(4,5)22-18/h6-12H,1H2,2-5H3,(H2,19,20)/b12-7-
InChIKeyYOVZKJVHTVKBMO-GHXNOFRVSA-N
MW298.20 g/mol
LogP2.39
Rot. Bonds4

About N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 88582069) has the molecular formula C17H23BN2O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID88582069
Molecular FormulaC17H23BN2O2
Molecular Weight298.20 g/mol
Exact Mass298.19
IUPAC NameN'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC=C/C=C\N=C(/N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H23BN2O2/c1-6-7-12-20-15(19)13-8-10-14(11-9-13)18-21-16(2,3)17(4,5)22-18/h6-12H,1H2,2-5H3,(H2,19,20)/b12-7-
InChIKeyYOVZKJVHTVKBMO-GHXNOFRVSA-N
XLogP2.39
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 88582069) is N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is C=C/C=C\N=C(/N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is YOVZKJVHTVKBMO-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-6-7-12-20-15(19)13-8-10-14(11-9-13)18-21-16(2,3)17(4,5)22-18/h6-12H,1H2,2-5H3,(H2,19,20)/b12-7-.
What are the key properties of N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 298.20 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 88582069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).