6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate

C46H29Br4N11O6 — CID 161077330

About 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate

6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate (PubChem CID 161077330) has the molecular formula C46H29Br4N11O6 and a molecular weight of 1151.42 g/mol. Its IUPAC name is 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate.

Molecular Properties

• Compound Name: 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate
• PubChem CID: 161077330
• Molecular Formula: C46H29Br4N11O6
• Molecular Weight: 1151.42 g/mol
• Exact Mass: 1146.90
• IUPAC Name: 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate
• SMILES: COC(=O)c1cc(Br)cc2c1C=NC2.COC(=O)c1cc(Br)cc2c1cnn2-c1cccc(C#N)n1.COC(=O)c1cc(Br)cc2nn(-c3cccc(C#N)n3)cc12.N#Cc1cccc(Br)n1
• InChI: InChI=1S/2C15H9BrN4O2.C10H8BrNO2.C6H3BrN2/c1-22-15(21)11-5-9(16)6-13-12(11)8-20(19-13)14-4-2-3-10(7-17)18-14;1-22-15(21)11-5-9(16)6-13-12(11)8-18-20(13)14-4-2-3-10(7-17)19-14;1-14-10(13)8-3-7(11)2-6-4-12-5-9(6)8;7-6-3-1-2-5(4-8)9-6/h2*2-6,8H,1H3;2-3,5H,4H2,1H3;1-3H
• InChIKey: UFLIVRFWWALNQH-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 236.94 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.42
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate?

The IUPAC name of 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate (CID 161077330) is 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate.

What is the SMILES notation for 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate?

The canonical SMILES for 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate is COC(=O)c1cc(Br)cc2c1C=NC2.COC(=O)c1cc(Br)cc2c1cnn2-c1cccc(C#N)n1.COC(=O)c1cc(Br)cc2nn(-c3cccc(C#N)n3)cc12.N#Cc1cccc(Br)n1.

What is the InChIKey of 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate?

The InChIKey is UFLIVRFWWALNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9BrN4O2.C10H8BrNO2.C6H3BrN2/c1-22-15(21)11-5-9(16)6-13-12(11)8-20(19-13)14-4-2-3-10(7-17)18-14;1-22-15(21)11-5-9(16)6-13-12(11)8-18-20(13)14-4-2-3-10(7-17)19-14;1-14-10(13)8-3-7(11)2-6-4-12-5-9(6)8;7-6-3-1-2-5(4-8)9-6/h2*2-6,8H,1H3;2-3,5H,4H2,1H3;1-3H.

What are the key properties of 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate?

6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate has a molecular weight of 1151.42 g/mol, XLogP of 9.57, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridine-2-carbonitrile;methyl 6-bromo-1-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-2-(6-cyano-2-pyridinyl)indazole-4-carboxylate;methyl 6-bromo-1H-isoindole-4-carboxylate is sourced from PubChem (CID 161077330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).