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

C8H7N3O2S — CID 130925410

IUPAC4-nitro-1-benzothiophene-2,6-diamine
SMILESNc1cc([N+](=O)[O-])c2cc(N)sc2c1
InChIInChI=1S/C8H7N3O2S/c9-4-1-6(11(12)13)5-3-8(10)14-7(5)2-4/h1-3H,9-10H2
InChIKeyJMTGDBANQOHIGN-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.97
Rot. Bonds1

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 Name4-nitro-1-benzothiophene-2,6-diamine
PubChem CID130925410
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-nitro-1-benzothiophene-2,6-diamine
SMILESNc1cc([N+](=O)[O-])c2cc(N)sc2c1
InChIInChI=1S/C8H7N3O2S/c9-4-1-6(11(12)13)5-3-8(10)14-7(5)2-4/h1-3H,9-10H2
InChIKeyJMTGDBANQOHIGN-UHFFFAOYSA-N
XLogP1.97
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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).