benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C58H56BBr2ClN8O7 — CID 162254930

About benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 162254930) has the molecular formula C58H56BBr2ClN8O7 and a molecular weight of 1183.21 g/mol. Its IUPAC name is benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• PubChem CID: 162254930
• Molecular Formula: C58H56BBr2ClN8O7
• Molecular Weight: 1183.21 g/mol
• Exact Mass: 1180.24
• IUPAC Name: benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2cncc(CC(=O)c3ccccc3)c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Nc1cncc(Br)c1.O=C(Cc1cncc(Br)c1)c1ccccc1.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C20H17N3O2.C13H19BN2O3.C13H10BrNO.C7H5ClO.C5H5BrN2/c1-14(24)23-20-11-17(7-8-22-20)18-9-15(12-21-13-18)10-19(25)16-5-3-2-4-6-16;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;14-12-6-10(8-15-9-12)7-13(16)11-4-2-1-3-5-11;8-7(9)6-4-2-1-3-5-6;6-4-1-5(7)3-8-2-4/h2-9,11-13H,10H2,1H3,(H,22,23,24);6-8H,1-5H3,(H,15,16,17);1-6,8-9H,7H2;1-5H;1-3H,7H2
• InChIKey: ZYLVYAWLFRQALO-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 218.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.21
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The IUPAC name of benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 162254930) is benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The canonical SMILES for benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cncc(CC(=O)c3ccccc3)c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Nc1cncc(Br)c1.O=C(Cc1cncc(Br)c1)c1ccccc1.O=C(Cl)c1ccccc1.

What is the InChIKey of benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The InChIKey is ZYLVYAWLFRQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C13H19BN2O3.C13H10BrNO.C7H5ClO.C5H5BrN2/c1-14(24)23-20-11-17(7-8-22-20)18-9-15(12-21-13-18)10-19(25)16-5-3-2-4-6-16;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;14-12-6-10(8-15-9-12)7-13(16)11-4-2-1-3-5-11;8-7(9)6-4-2-1-3-5-6;6-4-1-5(7)3-8-2-4/h2-9,11-13H,10H2,1H3,(H,22,23,24);6-8H,1-5H3,(H,15,16,17);1-6,8-9H,7H2;1-5H;1-3H,7H2.

What are the key properties of benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 1183.21 g/mol, XLogP of 11.63, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-phenylethanone;N-[4-(5-phenacyl-3-pyridinyl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 162254930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).