methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate

C22H23BrN6O10 — CID 129215607

About methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate

methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate (PubChem CID 129215607) has the molecular formula C22H23BrN6O10 and a molecular weight of 611.36 g/mol. Its IUPAC name is methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
• PubChem CID: 129215607
• Molecular Formula: C22H23BrN6O10
• Molecular Weight: 611.36 g/mol
• Exact Mass: 610.07
• IUPAC Name: methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
• SMILES: CCC(=O)Nc1cc(N(CC(=O)OC)CC(=O)OC)c(OC)cc1/N=N/c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H23BrN6O10/c1-5-19(30)24-14-8-16(27(10-20(31)38-3)11-21(32)39-4)18(37-2)9-15(14)25-26-22-13(23)6-12(28(33)34)7-17(22)29(35)36/h6-9H,5,10-11H2,1-4H3,(H,24,30)/b26-25+
• InChIKey: BXRBKYJQUMZMAV-OCEACIFDSA-N
• XLogP: 4.19
• TPSA: 205.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.36
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate?

The IUPAC name of methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate (CID 129215607) is methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate.

What is the SMILES notation for methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate?

The canonical SMILES for methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate is CCC(=O)Nc1cc(N(CC(=O)OC)CC(=O)OC)c(OC)cc1/N=N/c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate?

The InChIKey is BXRBKYJQUMZMAV-OCEACIFDSA-N. The full InChI is InChI=1S/C22H23BrN6O10/c1-5-19(30)24-14-8-16(27(10-20(31)38-3)11-21(32)39-4)18(37-2)9-15(14)25-26-22-13(23)6-12(28(33)34)7-17(22)29(35)36/h6-9H,5,10-11H2,1-4H3,(H,24,30)/b26-25+.

What are the key properties of methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate?

methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate has a molecular weight of 611.36 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate is sourced from PubChem (CID 129215607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).