1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C99H124B3Br2Cl4N13O17 — CID 167571770

About 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167571770) has the molecular formula C99H124B3Br2Cl4N13O17 and a molecular weight of 2102.21 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167571770
• Molecular Formula: C99H124B3Br2Cl4N13O17
• Molecular Weight: 2102.21 g/mol
• Exact Mass: 2097.66
• IUPAC Name: 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)Cc1cc(Cc2cccc(Cl)c2)ccn1.CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(C)(C)OC(=O)Nc1cc(Br)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1N=C(C(=O)Nc2cc(Cc3cccc(Cl)c3)ccn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Clc1cccc(CBr)c1.Nc1cc(Cc2cccc(Cl)c2)ccn1
• InChI: InChI=1S/C18H17ClN4O2.C18H20ClNO2.C16H25BN2O4.C12H24B2O4.C12H11ClN2.C10H13BrN2O2.C7H6BrCl.C6H8N2O3/c1-23-17(24)6-5-15(22-23)18(25)21-16-11-13(7-8-20-16)9-12-3-2-4-14(19)10-12;1-18(2,3)22-17(21)12-16-11-14(7-8-20-16)9-13-5-4-6-15(19)10-13;1-14(2,3)21-13(20)19-12-10-11(8-9-18-12)17-22-15(4,5)16(6,7)23-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-3-1-2-9(7-11)6-10-4-5-15-12(14)8-10;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;8-5-6-2-1-3-7(9)4-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,20,21,25);4-8,10-11H,9,12H2,1-3H3;8-10H,1-7H3,(H,18,19,20);1-8H3;1-5,7-8H,6H2,(H2,14,15);4-6H,1-3H3,(H,12,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11)
• InChIKey: FZRLHCSJOCLTGH-UHFFFAOYSA-N
• XLogP: 21.07
• TPSA: 380.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.21
LogP ≤ 5	21.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167571770) is 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)Cc1cc(Cc2cccc(Cl)c2)ccn1.CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(C)(C)OC(=O)Nc1cc(Br)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1N=C(C(=O)Nc2cc(Cc3cccc(Cl)c3)ccn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Clc1cccc(CBr)c1.Nc1cc(Cc2cccc(Cl)c2)ccn1.

What is the InChIKey of 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FZRLHCSJOCLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2.C18H20ClNO2.C16H25BN2O4.C12H24B2O4.C12H11ClN2.C10H13BrN2O2.C7H6BrCl.C6H8N2O3/c1-23-17(24)6-5-15(22-23)18(25)21-16-11-13(7-8-20-16)9-12-3-2-4-14(19)10-12;1-18(2,3)22-17(21)12-16-11-14(7-8-20-16)9-13-5-4-6-15(19)10-13;1-14(2,3)21-13(20)19-12-10-11(8-9-18-12)17-22-15(4,5)16(6,7)23-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-3-1-2-9(7-11)6-10-4-5-15-12(14)8-10;1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8;8-5-6-2-1-3-7(9)4-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,20,21,25);4-8,10-11H,9,12H2,1-3H3;8-10H,1-7H3,(H,18,19,20);1-8H3;1-5,7-8H,6H2,(H2,14,15);4-6H,1-3H3,(H,12,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11).

What are the key properties of 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2102.21 g/mol, XLogP of 21.07, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3-chlorobenzene;tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl 2-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]acetate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate;4-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[4-[(3-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167571770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).