2-nitro-1-benzothiophene

C8H5NO2S — CID 11830017

IUPAC2-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2ccccc2s1
InChIInChI=1S/C8H5NO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
InChIKeyOEEJLOZQSKNWQQ-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.81
Rot. Bonds1

About 2-nitro-1-benzothiophene

2-nitro-1-benzothiophene (PubChem CID 11830017) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-nitro-1-benzothiophene
PubChem CID11830017
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name2-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2ccccc2s1
InChIInChI=1S/C8H5NO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
InChIKeyOEEJLOZQSKNWQQ-UHFFFAOYSA-N
XLogP2.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-nitro-1-benzothiophene?
The IUPAC name of 2-nitro-1-benzothiophene (CID 11830017) is 2-nitro-1-benzothiophene.
What is the SMILES notation for 2-nitro-1-benzothiophene?
The canonical SMILES for 2-nitro-1-benzothiophene is O=[N+]([O-])c1cc2ccccc2s1.
What is the InChIKey of 2-nitro-1-benzothiophene?
The InChIKey is OEEJLOZQSKNWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H.
What are the key properties of 2-nitro-1-benzothiophene?
2-nitro-1-benzothiophene has a molecular weight of 179.20 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-benzothiophene is sourced from PubChem (CID 11830017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).