oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate

C27H31N5O9 — CID 163918222

About oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate

oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate (PubChem CID 163918222) has the molecular formula C27H31N5O9 and a molecular weight of 569.57 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate
• PubChem CID: 163918222
• Molecular Formula: C27H31N5O9
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.21
• IUPAC Name: oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate
• SMILES: CCCCC(CC)C(=O)OCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)OCC2CO2)c1=O
• InChI: InChI=1S/C27H31N5O9/c1-4-6-7-17(5-2)26(35)39-11-10-31-24(33)21(13-28)16(3)23(25(31)34)30-29-22-9-8-18(32(37)38)12-20(22)27(36)41-15-19-14-40-19/h8-9,12,17,19,33H,4-7,10-11,14-15H2,1-3H3/b30-29+
• InChIKey: UOZRSLXZTSPZES-QVIHXGFCSA-N
• XLogP: 4.37
• TPSA: 199.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	4.37
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate?

The IUPAC name of oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate (CID 163918222) is oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate.

What is the SMILES notation for oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate?

The canonical SMILES for oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate is CCCCC(CC)C(=O)OCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc([N+](=O)[O-])cc2C(=O)OCC2CO2)c1=O.

What is the InChIKey of oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate?

The InChIKey is UOZRSLXZTSPZES-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H31N5O9/c1-4-6-7-17(5-2)26(35)39-11-10-31-24(33)21(13-28)16(3)23(25(31)34)30-29-22-9-8-18(32(37)38)12-20(22)27(36)41-15-19-14-40-19/h8-9,12,17,19,33H,4-7,10-11,14-15H2,1-3H3/b30-29+.

What are the key properties of oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate?

oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate has a molecular weight of 569.57 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for oxiran-2-ylmethyl 2-[[5-cyano-1-[2-(2-ethylhexanoyloxy)ethyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-5-nitrobenzoate is sourced from PubChem (CID 163918222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).