7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

C24H23BrN6O4 — CID 136960641

About 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (PubChem CID 136960641) has the molecular formula C24H23BrN6O4 and a molecular weight of 539.39 g/mol. Its IUPAC name is 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
• PubChem CID: 136960641
• Molecular Formula: C24H23BrN6O4
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.10
• IUPAC Name: 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
• SMILES: CCCCCCn1c(O)c(C#N)c(C)c(/N=N/c2c(C#N)cc3c(c2Br)C(=O)N(CC)C3=O)c1=O
• InChI: InChI=1S/C24H23BrN6O4/c1-4-6-7-8-9-31-22(33)16(12-27)13(3)19(24(31)35)28-29-20-14(11-26)10-15-17(18(20)25)23(34)30(5-2)21(15)32/h10,33H,4-9H2,1-3H3/b29-28+
• InChIKey: UMSJKHSHWDCGCM-ZQHSETAFSA-N
• XLogP: 4.98
• TPSA: 151.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	4.98
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?

The IUPAC name of 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (CID 136960641) is 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.

What is the SMILES notation for 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?

The canonical SMILES for 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is CCCCCCn1c(O)c(C#N)c(C)c(/N=N/c2c(C#N)cc3c(c2Br)C(=O)N(CC)C3=O)c1=O.

What is the InChIKey of 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?

The InChIKey is UMSJKHSHWDCGCM-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H23BrN6O4/c1-4-6-7-8-9-31-22(33)16(12-27)13(3)19(24(31)35)28-29-20-14(11-26)10-15-17(18(20)25)23(34)30(5-2)21(15)32/h10,33H,4-9H2,1-3H3/b29-28+.

What are the key properties of 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?

7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile has a molecular weight of 539.39 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-[(5-cyano-1-hexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is sourced from PubChem (CID 136960641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).