2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate

C32H33B2Cl3N4O10 — CID 158534002

About 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate

2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate (PubChem CID 158534002) has the molecular formula C32H33B2Cl3N4O10 and a molecular weight of 761.62 g/mol. Its IUPAC name is 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate.

Molecular Properties

• Compound Name: 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate
• PubChem CID: 158534002
• Molecular Formula: C32H33B2Cl3N4O10
• Molecular Weight: 761.62 g/mol
• Exact Mass: 760.14
• IUPAC Name: 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate
• SMILES: CCOC(=O)CC1OB(O)c2cc(O)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3cncc(Cl)n3)cc(C)c21.Clc1cncc(Cl)n1
• InChI: InChI=1S/C16H16BClN2O5.C12H15BO5.C4H2Cl2N2/c1-3-23-15(21)6-12-16-9(2)4-10(5-11(16)17(22)25-12)24-14-8-19-7-13(18)20-14;1-3-17-11(15)6-10-12-7(2)4-8(14)5-9(12)13(16)18-10;5-3-1-7-2-4(6)8-3/h4-5,7-8,12,22H,3,6H2,1-2H3;4-5,10,14,16H,3,6H2,1-2H3;1-2H
• InChIKey: HNSKNPGCKGFVGN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 192.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate?

The IUPAC name of 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate (CID 158534002) is 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate.

What is the SMILES notation for 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate?

The canonical SMILES for 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate is CCOC(=O)CC1OB(O)c2cc(O)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3cncc(Cl)n3)cc(C)c21.Clc1cncc(Cl)n1.

What is the InChIKey of 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate?

The InChIKey is HNSKNPGCKGFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BClN2O5.C12H15BO5.C4H2Cl2N2/c1-3-23-15(21)6-12-16-9(2)4-10(5-11(16)17(22)25-12)24-14-8-19-7-13(18)20-14;1-3-17-11(15)6-10-12-7(2)4-8(14)5-9(12)13(16)18-10;5-3-1-7-2-4(6)8-3/h4-5,7-8,12,22H,3,6H2,1-2H3;4-5,10,14,16H,3,6H2,1-2H3;1-2H.

What are the key properties of 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate?

2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate has a molecular weight of 761.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate is sourced from PubChem (CID 158534002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).