4-nitro-1-benzothiophene-2,6-diamine

C₈H₇N₃O₂S — CID 130925410

About 4-nitro-1-benzothiophene-2,6-diamine

4-nitro-1-benzothiophene-2,6-diamine (PubChem CID 130925410) has the molecular formula C₈H₇N₃O₂S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-nitro-1-benzothiophene-2,6-diamine.

Molecular Properties

• Compound Name: 4-nitro-1-benzothiophene-2,6-diamine
• PubChem CID: 130925410
• Molecular Formula: C₈H₇N₃O₂S
• Molecular Weight: 209.23 g/mol
• Exact Mass: 209.03
• IUPAC Name: 4-nitro-1-benzothiophene-2,6-diamine
• SMILES: Nc1cc([N+](=O)[O-])c2cc(N)sc2c1
• InChI: InChI=1S/C8H7N3O2S/c9-4-1-6(11(12)13)5-3-8(10)14-7(5)2-4/h1-3H,9-10H2
• InChIKey: JMTGDBANQOHIGN-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.23
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-nitro-1-benzothiophene-2,6-diamine?

The IUPAC name of 4-nitro-1-benzothiophene-2,6-diamine (CID 130925410) is 4-nitro-1-benzothiophene-2,6-diamine.

What is the SMILES notation for 4-nitro-1-benzothiophene-2,6-diamine?

The canonical SMILES for 4-nitro-1-benzothiophene-2,6-diamine is Nc1cc([N+](=O)[O-])c2cc(N)sc2c1.

What is the InChIKey of 4-nitro-1-benzothiophene-2,6-diamine?

The InChIKey is JMTGDBANQOHIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c9-4-1-6(11(12)13)5-3-8(10)14-7(5)2-4/h1-3H,9-10H2.

What are the key properties of 4-nitro-1-benzothiophene-2,6-diamine?

4-nitro-1-benzothiophene-2,6-diamine has a molecular weight of 209.23 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-1-benzothiophene-2,6-diamine is sourced from PubChem (CID 130925410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130925410 — identifiers, structure, computed properties (public domain)

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