2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C14H11N7O5 — CID 3465839

About 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 3465839) has the molecular formula C14H11N7O5 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
• PubChem CID: 3465839
• Molecular Formula: C14H11N7O5
• Molecular Weight: 357.29 g/mol
• Exact Mass: 357.08
• IUPAC Name: 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
• SMILES: O=[N+]([O-])c1c(NCCO)cc(Nc2cccc3nonc23)c2nonc12
• InChI: InChI=1S/C14H11N7O5/c22-5-4-15-10-6-9(12-13(20-26-19-12)14(10)21(23)24)16-7-2-1-3-8-11(7)18-25-17-8/h1-3,6,15-16,22H,4-5H2
• InChIKey: GPOFIWJPVBLQSG-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 165.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.29
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?

The IUPAC name of 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 3465839) is 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

What is the SMILES notation for 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?

The canonical SMILES for 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(NCCO)cc(Nc2cccc3nonc23)c2nonc12.

What is the InChIKey of 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?

The InChIKey is GPOFIWJPVBLQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O5/c22-5-4-15-10-6-9(12-13(20-26-19-12)14(10)21(23)24)16-7-2-1-3-8-11(7)18-25-17-8/h1-3,6,15-16,22H,4-5H2.

What are the key properties of 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?

2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 357.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2,1,3-benzoxadiazol-4-ylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 3465839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).