1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C57H59BClN13O7 — CID 167579513

About 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167579513) has the molecular formula C57H59BClN13O7 and a molecular weight of 1084.45 g/mol. Its IUPAC name is 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 167579513
• Molecular Formula: C57H59BClN13O7
• Molecular Weight: 1084.45 g/mol
• Exact Mass: 1083.44
• IUPAC Name: 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-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(Cc3cccc(C#N)c3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.[C-]#[N+]c1cccc(CCl)c1.[C-]#[N+]c1cccc(Cc2ccc(N)nc2)c1
• InChI: InChI=1S/C19H17N5O2.C13H11N3.C11H17BN2O2.C8H6ClN.C6H8N2O3/c1-24-18(25)8-6-16(23-24)19(26)22-17-7-5-15(12-21-17)10-13-3-2-4-14(9-13)11-20;1-15-12-4-2-3-10(8-12)7-11-5-6-13(14)16-9-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h2-5,7,9,12H,6,8,10H2,1H3,(H,21,22,26);2-6,8-9H,7H2,(H2,14,16);5-7H,1-4H3,(H2,13,14);2-5H,6H2;2-3H2,1H3,(H,10,11)
• InChIKey: GZIXBKZALUTJSB-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 273.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.45
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167579513) is 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-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(Cc3cccc(C#N)c3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.[C-]#[N+]c1cccc(CCl)c1.[C-]#[N+]c1cccc(Cc2ccc(N)nc2)c1.

What is the InChIKey of 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is GZIXBKZALUTJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.C13H11N3.C11H17BN2O2.C8H6ClN.C6H8N2O3/c1-24-18(25)8-6-16(23-24)19(26)22-17-7-5-15(12-21-17)10-13-3-2-4-14(9-13)11-20;1-15-12-4-2-3-10(8-12)7-11-5-6-13(14)16-9-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h2-5,7,9,12H,6,8,10H2,1H3,(H,21,22,26);2-6,8-9H,7H2,(H2,14,16);5-7H,1-4H3,(H2,13,14);2-5H,6H2;2-3H2,1H3,(H,10,11).

What are the key properties of 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1084.45 g/mol, XLogP of 8.51, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-3-isocyanobenzene;N-[5-[(3-cyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167579513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).