3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one

C8H7NO3S — CID 10012940

IUPAC3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2scc([N+](=O)[O-])c21
InChIInChI=1S/C8H7NO3S/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2
InChIKeyKKJFEJARAZSSQO-UHFFFAOYSA-N
MW197.21 g/mol
LogP2.18
Rot. Bonds1

About 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one

3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 10012940) has the molecular formula C8H7NO3S and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID10012940
Molecular FormulaC8H7NO3S
Molecular Weight197.21 g/mol
Exact Mass197.01
IUPAC Name3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2scc([N+](=O)[O-])c21
InChIInChI=1S/C8H7NO3S/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2
InChIKeyKKJFEJARAZSSQO-UHFFFAOYSA-N
XLogP2.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one (CID 10012940) is 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CCCc2scc([N+](=O)[O-])c21.
What is the InChIKey of 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is KKJFEJARAZSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2.
What are the key properties of 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one?
3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 197.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 10012940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).