benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate

C26H19Cl5N6O6 — CID 159381872

About benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate

benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate (PubChem CID 159381872) has the molecular formula C26H19Cl5N6O6 and a molecular weight of 688.74 g/mol. Its IUPAC name is benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate.

Molecular Properties

• Compound Name: benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate
• PubChem CID: 159381872
• Molecular Formula: C26H19Cl5N6O6
• Molecular Weight: 688.74 g/mol
• Exact Mass: 685.98
• IUPAC Name: benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)c(Cl)nc1N.COC(=O)c1nc(Cl)c(Cl)nc1NC(=O)c1ccccc1.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C13H9Cl2N3O3.C7H5ClO.C6H5Cl2N3O2/c1-21-13(20)8-11(17-10(15)9(14)16-8)18-12(19)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;1-13-6(12)2-5(9)11-4(8)3(7)10-2/h2-6H,1H3,(H,17,18,19);1-5H;1H3,(H2,9,11)
• InChIKey: LKZYFNAFAHHOIW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 176.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate?

The IUPAC name of benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate (CID 159381872) is benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate.

What is the SMILES notation for benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate?

The canonical SMILES for benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)nc1N.COC(=O)c1nc(Cl)c(Cl)nc1NC(=O)c1ccccc1.O=C(Cl)c1ccccc1.

What is the InChIKey of benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate?

The InChIKey is LKZYFNAFAHHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3.C7H5ClO.C6H5Cl2N3O2/c1-21-13(20)8-11(17-10(15)9(14)16-8)18-12(19)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;1-13-6(12)2-5(9)11-4(8)3(7)10-2/h2-6H,1H3,(H,17,18,19);1-5H;1H3,(H2,9,11).

What are the key properties of benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate?

benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate has a molecular weight of 688.74 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate is sourced from PubChem (CID 159381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).