N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C16H22BClN2O4 — CID 170807722

IUPACN-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(Cl)c[nH]c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BClN2O4/c1-10(21)19-8-12(6-11-7-13(18)9-20-14(11)22)17-23-15(2,3)16(4,5)24-17/h6-7,9H,8H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyVDZPYOCFHZTASL-UHFFFAOYSA-N
MW352.63 g/mol
LogP2.18
Rot. Bonds4

About N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807722) has the molecular formula C16H22BClN2O4 and a molecular weight of 352.63 g/mol. Its IUPAC name is N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807722
Molecular FormulaC16H22BClN2O4
Molecular Weight352.63 g/mol
Exact Mass352.14
IUPAC NameN-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(Cl)c[nH]c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BClN2O4/c1-10(21)19-8-12(6-11-7-13(18)9-20-14(11)22)17-23-15(2,3)16(4,5)24-17/h6-7,9H,8H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyVDZPYOCFHZTASL-UHFFFAOYSA-N
XLogP2.18
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one
CID 170814238
N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807527
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
N-[3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807859
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808917
N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808185
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
N-[3-(2,4-difluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807803
N-[3-(4-amino-2-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807966
N-[3-(5-chloropyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808857

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807722) is N-[3-(5-chloro-2-oxo-1H-pyridin-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-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cc(Cl)c[nH]c1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is VDZPYOCFHZTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClN2O4/c1-10(21)19-8-12(6-11-7-13(18)9-20-14(11)22)17-23-15(2,3)16(4,5)24-17/h6-7,9H,8H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 352.63 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).