N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H11N7O7 — CID 136919391

About N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 136919391) has the molecular formula C12H11N7O7 and a molecular weight of 365.26 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
• PubChem CID: 136919391
• Molecular Formula: C12H11N7O7
• Molecular Weight: 365.26 g/mol
• Exact Mass: 365.07
• IUPAC Name: N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)Cn2cnc([N+](=O)[O-])n2)c1O
• InChI: InChI=1S/C12H11N7O7/c1-26-9-3-8(18(22)23)2-7(11(9)21)4-14-15-10(20)5-17-6-13-12(16-17)19(24)25/h2-4,6,21H,5H2,1H3,(H,15,20)/b14-4-
• InChIKey: ZCSVPXBCXQXINN-CPSFFCFKSA-N
• XLogP: -0.04
• TPSA: 187.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.26
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?

The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 136919391) is N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?

The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)Cn2cnc([N+](=O)[O-])n2)c1O.

What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?

The InChIKey is ZCSVPXBCXQXINN-CPSFFCFKSA-N. The full InChI is InChI=1S/C12H11N7O7/c1-26-9-3-8(18(22)23)2-7(11(9)21)4-14-15-10(20)5-17-6-13-12(16-17)19(24)25/h2-4,6,21H,5H2,1H3,(H,15,20)/b14-4-.

What are the key properties of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?

N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 365.26 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 136919391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).