3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C72H66BBr2Cl5N14O7 — CID 167556649

About 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167556649) has the molecular formula C72H66BBr2Cl5N14O7 and a molecular weight of 1587.30 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167556649
• Molecular Formula: C72H66BBr2Cl5N14O7
• Molecular Weight: 1587.30 g/mol
• Exact Mass: 1582.21
• IUPAC Name: 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3cc(Cl)cc(C#N)c3)cn2)CCC1=O.Cc1cc(Cl)cc(Br)c1.Cc1cc(Cl)cc(C#N)c1.Cn1nc(C(=O)O)ccc1=O.N#Cc1cc(Cl)cc(CBr)c1.N#Cc1cc(Cl)cc(Cc2ccc(N)nc2)c1
• InChI: InChI=1S/C19H16ClN5O2.C13H10ClN3.C11H17BN2O2.C8H5BrClN.C8H6ClN.C7H6BrCl.C6H6N2O3/c1-25-18(26)5-3-16(24-25)19(27)23-17-4-2-12(11-22-17)6-13-7-14(10-21)9-15(20)8-13;14-12-5-10(4-11(6-12)7-15)3-9-1-2-13(16)17-8-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-4-6-1-7(5-11)3-8(10)2-6;1-6-2-7(5-10)4-8(9)3-6;1-5-2-6(8)4-7(9)3-5;1-8-5(9)3-2-4(7-8)6(10)11/h2,4,7-9,11H,3,5-6H2,1H3,(H,22,23,27);1-2,4-6,8H,3H2,(H2,16,17);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3;2-4H,1H3;2-3H,1H3,(H,10,11)
• InChIKey: DCFMCCDAWHHVHY-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 338.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.30
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167556649) is 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3cc(Cl)cc(C#N)c3)cn2)CCC1=O.Cc1cc(Cl)cc(Br)c1.Cc1cc(Cl)cc(C#N)c1.Cn1nc(C(=O)O)ccc1=O.N#Cc1cc(Cl)cc(CBr)c1.N#Cc1cc(Cl)cc(Cc2ccc(N)nc2)c1.

What is the InChIKey of 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is DCFMCCDAWHHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2.C13H10ClN3.C11H17BN2O2.C8H5BrClN.C8H6ClN.C7H6BrCl.C6H6N2O3/c1-25-18(26)5-3-16(24-25)19(27)23-17-4-2-12(11-22-17)6-13-7-14(10-21)9-15(20)8-13;14-12-5-10(4-11(6-12)7-15)3-9-1-2-13(16)17-8-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;9-4-6-1-7(5-11)3-8(10)2-6;1-6-2-7(5-10)4-8(9)3-6;1-5-2-6(8)4-7(9)3-5;1-8-5(9)3-2-4(7-8)6(10)11/h2,4,7-9,11H,3,5-6H2,1H3,(H,22,23,27);1-2,4-6,8H,3H2,(H2,16,17);5-7H,1-4H3,(H2,13,14);1-3H,4H2;2-4H,1H3;2-4H,1H3;2-3H,1H3,(H,10,11).

What are the key properties of 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1587.30 g/mol, XLogP of 15.00, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3-pyridinyl)methyl]-5-chlorobenzonitrile;1-bromo-3-chloro-5-methylbenzene;3-(bromomethyl)-5-chlorobenzonitrile;N-[5-[(3-chloro-5-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;3-chloro-5-methylbenzonitrile;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167556649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).