2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C18H14N10O6 — CID 137089213

About 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 137089213) has the molecular formula C18H14N10O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 137089213
• Molecular Formula: C18H14N10O6
• Molecular Weight: 466.37 g/mol
• Exact Mass: 466.11
• IUPAC Name: 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: Cc1ccc(NNc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
• InChI: InChI=1S/C18H14N10O6/c1-9-2-4-11(5-3-9)22-24-16-15(20-17-18(21-16)26-34-25-17)23-19-8-10-6-12(27(30)31)7-13(14(10)29)28(32)33/h2-8,22,29H,1H3,(H,20,23,25)(H,21,24,26)/b19-8+
• InChIKey: KIVGJEFOOCWTDM-UFWORHAWSA-N
• XLogP: 2.73
• TPSA: 219.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The IUPAC name of 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 137089213) is 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

What is the SMILES notation for 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The canonical SMILES for 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is Cc1ccc(NNc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1.

What is the InChIKey of 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The InChIKey is KIVGJEFOOCWTDM-UFWORHAWSA-N. The full InChI is InChI=1S/C18H14N10O6/c1-9-2-4-11(5-3-9)22-24-16-15(20-17-18(21-16)26-34-25-17)23-19-8-10-6-12(27(30)31)7-13(14(10)29)28(32)33/h2-8,22,29H,1H3,(H,20,23,25)(H,21,24,26)/b19-8+.

What are the key properties of 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 466.37 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[6-[2-(4-methylphenyl)hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 137089213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).