2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate

C49H45Br2N11O7 — CID 159820482

About 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate

2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate (PubChem CID 159820482) has the molecular formula C49H45Br2N11O7 and a molecular weight of 1059.78 g/mol. Its IUPAC name is 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
• PubChem CID: 159820482
• Molecular Formula: C49H45Br2N11O7
• Molecular Weight: 1059.78 g/mol
• Exact Mass: 1057.19
• IUPAC Name: 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
• SMILES: Brc1cccc(-c2nncn2C2CC2)n1.C.COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.COC(=O)c1ccc2c(c1)C(=O)NC2.O=C1NCc2ccc(Br)cc21
• InChI: InChI=1S/C20H17N5O3.C10H9BrN4.C10H9NO3.C8H6BrNO.CH4/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6;9-6-2-1-5-4-10-8(11)7(5)3-6;/h2-6,9,11,14H,7-8,10H2,1H3;1-3,6-7H,4-5H2;2-4H,5H2,1H3,(H,11,12);1-3H,4H2,(H,10,11);1H4
• InChIKey: NMEAJQKTZYJJFS-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 218.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.78
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?

The IUPAC name of 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate (CID 159820482) is 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate.

What is the SMILES notation for 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?

The canonical SMILES for 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate is Brc1cccc(-c2nncn2C2CC2)n1.C.COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.COC(=O)c1ccc2c(c1)C(=O)NC2.O=C1NCc2ccc(Br)cc21.

What is the InChIKey of 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?

The InChIKey is NMEAJQKTZYJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3.C10H9BrN4.C10H9NO3.C8H6BrNO.CH4/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6;9-6-2-1-5-4-10-8(11)7(5)3-6;/h2-6,9,11,14H,7-8,10H2,1H3;1-3,6-7H,4-5H2;2-4H,5H2,1H3,(H,11,12);1-3H,4H2,(H,10,11);1H4.

What are the key properties of 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate?

2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate has a molecular weight of 1059.78 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-bromo-2,3-dihydroisoindol-1-one;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate;methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 159820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).