2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

C15H13N7O7 — CID 41065212

About 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide

2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (PubChem CID 41065212) has the molecular formula C15H13N7O7 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
• PubChem CID: 41065212
• Molecular Formula: C15H13N7O7
• Molecular Weight: 403.31 g/mol
• Exact Mass: 403.09
• IUPAC Name: 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
• SMILES: O=C(N/N=C1\C[C@H](n2cnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H13N7O7/c23-13(8-3-1-2-4-10(8)21(24)25)18-17-9-5-11(12-6-28-14(9)29-12)20-7-16-15(19-20)22(26)27/h1-4,7,11-12,14H,5-6H2,(H,18,23)/b17-9+/t11-,12+,14+/m0/s1
• InChIKey: HGSMKWQRSIYGGO-QLIVHTOSSA-N
• XLogP: 0.57
• TPSA: 176.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?

The IUPAC name of 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide (CID 41065212) is 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide.

What is the SMILES notation for 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?

The canonical SMILES for 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is O=C(N/N=C1\C[C@H](n2cnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?

The InChIKey is HGSMKWQRSIYGGO-QLIVHTOSSA-N. The full InChI is InChI=1S/C15H13N7O7/c23-13(8-3-1-2-4-10(8)21(24)25)18-17-9-5-11(12-6-28-14(9)29-12)20-7-16-15(19-20)22(26)27/h1-4,7,11-12,14H,5-6H2,(H,18,23)/b17-9+/t11-,12+,14+/m0/s1.

What are the key properties of 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide?

2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide has a molecular weight of 403.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide is sourced from PubChem (CID 41065212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).