N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide

C16H23BN2O3 — CID 74788292

IUPACN-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C16H23BN2O3/c1-11-13(7-8-14(18-11)19-12(2)20)9-10-17-21-15(3,4)16(5,6)22-17/h7-10H,1-6H3,(H,18,19,20)/b10-9+
InChIKeyWAIPSBXKFOHMNM-MDZDMXLPSA-N
MW302.18 g/mol
LogP2.99
Rot. Bonds3

About N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide

N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide (PubChem CID 74788292) has the molecular formula C16H23BN2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide
PubChem CID74788292
Molecular FormulaC16H23BN2O3
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC NameN-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C16H23BN2O3/c1-11-13(7-8-14(18-11)19-12(2)20)9-10-17-21-15(3,4)16(5,6)22-17/h7-10H,1-6H3,(H,18,19,20)/b10-9+
InChIKeyWAIPSBXKFOHMNM-MDZDMXLPSA-N
XLogP2.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide (CID 74788292) is N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)c(C)n1.
What is the InChIKey of N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide?
The InChIKey is WAIPSBXKFOHMNM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23BN2O3/c1-11-13(7-8-14(18-11)19-12(2)20)9-10-17-21-15(3,4)16(5,6)22-17/h7-10H,1-6H3,(H,18,19,20)/b10-9+.
What are the key properties of N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide?
N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide has a molecular weight of 302.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 74788292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).