methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate

C19H19BrClN5O5 — CID 164979565

About methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate

methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate (PubChem CID 164979565) has the molecular formula C19H19BrClN5O5 and a molecular weight of 512.75 g/mol. Its IUPAC name is methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
• PubChem CID: 164979565
• Molecular Formula: C19H19BrClN5O5
• Molecular Weight: 512.75 g/mol
• Exact Mass: 511.03
• IUPAC Name: methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
• SMILES: CCN(CC(=O)OC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Br)c(NC(C)=O)c1
• InChI: InChI=1S/C19H19BrClN5O5/c1-4-25(10-18(28)31-3)12-5-6-16(17(9-12)22-11(2)27)23-24-19-14(20)7-13(26(29)30)8-15(19)21/h5-9H,4,10H2,1-3H3,(H,22,27)/b24-23+
• InChIKey: AGLXAAIVXAWZIR-WCWDXBQESA-N
• XLogP: 5.38
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?

The IUPAC name of methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate (CID 164979565) is methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate.

What is the SMILES notation for methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?

The canonical SMILES for methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate is CCN(CC(=O)OC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Br)c(NC(C)=O)c1.

What is the InChIKey of methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?

The InChIKey is AGLXAAIVXAWZIR-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19BrClN5O5/c1-4-25(10-18(28)31-3)12-5-6-16(17(9-12)22-11(2)27)23-24-19-14(20)7-13(26(29)30)8-15(19)21/h5-9H,4,10H2,1-3H3,(H,22,27)/b24-23+.

What are the key properties of methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?

methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate has a molecular weight of 512.75 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate is sourced from PubChem (CID 164979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).