(3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride

C42H39BClN9O6 — CID 165004979

About (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride

(3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride (PubChem CID 165004979) has the molecular formula C42H39BClN9O6 and a molecular weight of 812.10 g/mol. Its IUPAC name is (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride.

Molecular Properties

• Compound Name: (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride
• PubChem CID: 165004979
• Molecular Formula: C42H39BClN9O6
• Molecular Weight: 812.10 g/mol
• Exact Mass: 811.28
• IUPAC Name: (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride
• SMILES: Cc1cccc(-n2ncc3ccc(N)cc32)c1.Cc1cccc(-n2ncc3ccc([N+](=O)[O-])cc32)c1.Cc1cccc(B(O)O)c1.Cl.O=[N+]([O-])c1ccc2cn[nH]c2c1
• InChI: InChI=1S/C14H11N3O2.C14H13N3.C7H9BO2.C7H5N3O2.ClH/c1-10-3-2-4-12(7-10)16-14-8-13(17(18)19)6-5-11(14)9-15-16;1-10-3-2-4-13(7-10)17-14-8-12(15)6-5-11(14)9-16-17;1-6-3-2-4-7(5-6)8(9)10;11-10(12)6-2-1-5-4-8-9-7(5)3-6;/h2-9H,1H3;2-9H,15H2,1H3;2-5,9-10H,1H3;1-4H,(H,8,9);1H
• InChIKey: LXLREAIJIMTDGG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 217.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.10
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride?

The IUPAC name of (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride (CID 165004979) is (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride.

What is the SMILES notation for (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride?

The canonical SMILES for (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride is Cc1cccc(-n2ncc3ccc(N)cc32)c1.Cc1cccc(-n2ncc3ccc([N+](=O)[O-])cc32)c1.Cc1cccc(B(O)O)c1.Cl.O=[N+]([O-])c1ccc2cn[nH]c2c1.

What is the InChIKey of (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride?

The InChIKey is LXLREAIJIMTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C14H13N3.C7H9BO2.C7H5N3O2.ClH/c1-10-3-2-4-12(7-10)16-14-8-13(17(18)19)6-5-11(14)9-15-16;1-10-3-2-4-13(7-10)17-14-8-12(15)6-5-11(14)9-16-17;1-6-3-2-4-7(5-6)8(9)10;11-10(12)6-2-1-5-4-8-9-7(5)3-6;/h2-9H,1H3;2-9H,15H2,1H3;2-5,9-10H,1H3;1-4H,(H,8,9);1H.

What are the key properties of (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride?

(3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride has a molecular weight of 812.10 g/mol, XLogP of 7.73, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride is sourced from PubChem (CID 165004979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).