2,7-dichloro-6-nitro-1-benzothiophene

C8H3Cl2NO2S — CID 131215430

IUPAC2,7-dichloro-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2cc(Cl)sc2c1Cl
InChIInChI=1S/C8H3Cl2NO2S/c9-6-3-4-1-2-5(11(12)13)7(10)8(4)14-6/h1-3H
InChIKeyGZDZPOGHFHOHLT-UHFFFAOYSA-N
MW248.09 g/mol
LogP4.12
Rot. Bonds1

About 2,7-dichloro-6-nitro-1-benzothiophene

2,7-dichloro-6-nitro-1-benzothiophene (PubChem CID 131215430) has the molecular formula C8H3Cl2NO2S and a molecular weight of 248.09 g/mol. Its IUPAC name is 2,7-dichloro-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name2,7-dichloro-6-nitro-1-benzothiophene
PubChem CID131215430
Molecular FormulaC8H3Cl2NO2S
Molecular Weight248.09 g/mol
Exact Mass246.93
IUPAC Name2,7-dichloro-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2cc(Cl)sc2c1Cl
InChIInChI=1S/C8H3Cl2NO2S/c9-6-3-4-1-2-5(11(12)13)7(10)8(4)14-6/h1-3H
InChIKeyGZDZPOGHFHOHLT-UHFFFAOYSA-N
XLogP4.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 54.12
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 2,7-dichloro-6-nitro-1-benzothiophene?
The IUPAC name of 2,7-dichloro-6-nitro-1-benzothiophene (CID 131215430) is 2,7-dichloro-6-nitro-1-benzothiophene.
What is the SMILES notation for 2,7-dichloro-6-nitro-1-benzothiophene?
The canonical SMILES for 2,7-dichloro-6-nitro-1-benzothiophene is O=[N+]([O-])c1ccc2cc(Cl)sc2c1Cl.
What is the InChIKey of 2,7-dichloro-6-nitro-1-benzothiophene?
The InChIKey is GZDZPOGHFHOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO2S/c9-6-3-4-1-2-5(11(12)13)7(10)8(4)14-6/h1-3H.
What are the key properties of 2,7-dichloro-6-nitro-1-benzothiophene?
2,7-dichloro-6-nitro-1-benzothiophene has a molecular weight of 248.09 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-6-nitro-1-benzothiophene is sourced from PubChem (CID 131215430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).