2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol

C20H24BrN5O6 — CID 88787908

About 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol

2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol (PubChem CID 88787908) has the molecular formula C20H24BrN5O6 and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
• PubChem CID: 88787908
• Molecular Formula: C20H24BrN5O6
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
• SMILES: CCCCN(CCO)c1cc(C)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C20H24BrN5O6/c1-4-5-6-24(7-8-27)14-9-13(2)19(18(12-14)32-3)22-23-20-16(21)10-15(25(28)29)11-17(20)26(30)31/h9-12,27H,4-8H2,1-3H3/b23-22+
• InChIKey: MCRXLHBMKOQKIZ-GHVJWSGMSA-N
• XLogP: 5.60
• TPSA: 143.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?

The IUPAC name of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol (CID 88787908) is 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol.

What is the SMILES notation for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?

The canonical SMILES for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol is CCCCN(CCO)c1cc(C)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?

The InChIKey is MCRXLHBMKOQKIZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H24BrN5O6/c1-4-5-6-24(7-8-27)14-9-13(2)19(18(12-14)32-3)22-23-20-16(21)10-15(25(28)29)11-17(20)26(30)31/h9-12,27H,4-8H2,1-3H3/b23-22+.

What are the key properties of 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol?

2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol has a molecular weight of 510.35 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol is sourced from PubChem (CID 88787908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).