5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one

C15H22BClN2O3 — CID 170814238

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

5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one (PubChem CID 170814238) has the molecular formula C15H22BClN2O3 and a molecular weight of 324.62 g/mol. Its IUPAC name is 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one
• PubChem CID: 170814238
• Molecular Formula: C15H22BClN2O3
• Molecular Weight: 324.62 g/mol
• Exact Mass: 324.14
• IUPAC Name: 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one
• SMILES: CNCC(=Cc1cc(Cl)c[nH]c1=O)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C15H22BClN2O3/c1-14(2)15(3,4)22-16(21-14)11(8-18-5)6-10-7-12(17)9-19-13(10)20/h6-7,9,18H,8H2,1-5H3,(H,19,20)
• InChIKey: NUTHBRHQJKCRHV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.62
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one?

The IUPAC name of 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) is 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one.

What is the SMILES notation for 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one?

The canonical SMILES for 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one is CNCC(=Cc1cc(Cl)c[nH]c1=O)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one?

The InChIKey is NUTHBRHQJKCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BClN2O3/c1-14(2)15(3,4)22-16(21-14)11(8-18-5)6-10-7-12(17)9-19-13(10)20/h6-7,9,18H,8H2,1-5H3,(H,19,20).

What are the key properties of 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one?

5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one has a molecular weight of 324.62 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-2-one is sourced from PubChem (CID 170814238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).