N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C16H23BN2O4 — CID 170807471

IUPACN-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc[n+]([O-])c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O4/c1-12(20)18-10-14(9-13-7-6-8-19(21)11-13)17-22-15(2,3)16(4,5)23-17/h6-9,11H,10H2,1-5H3,(H,18,20)
InChIKeyKPLJIQSUFVWGLJ-UHFFFAOYSA-N
MW318.18 g/mol
LogP1.47
Rot. Bonds4

About N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807471) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807471
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC NameN-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1ccc[n+]([O-])c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O4/c1-12(20)18-10-14(9-13-7-6-8-19(21)11-13)17-22-15(2,3)16(4,5)23-17/h6-9,11H,10H2,1-5H3,(H,18,20)
InChIKeyKPLJIQSUFVWGLJ-UHFFFAOYSA-N
XLogP1.47
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
N-[3-(3-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807454
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-(furan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807341
N-[3-[4-(dimethylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808011
N-[3-(9,10-dioxophenanthren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808849
N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807890
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807471) is N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1ccc[n+]([O-])c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is KPLJIQSUFVWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-12(20)18-10-14(9-13-7-6-8-19(21)11-13)17-22-15(2,3)16(4,5)23-17/h6-9,11H,10H2,1-5H3,(H,18,20).
What are the key properties of N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 318.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-oxidopyridin-1-ium-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).