3-iodo-2-nitro-1-benzothiophen-4-ol

C8H4INO3S — CID 130987053

IUPAC3-iodo-2-nitro-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1sc2cccc(O)c2c1I
InChIInChI=1S/C8H4INO3S/c9-7-6-4(11)2-1-3-5(6)14-8(7)10(12)13/h1-3,11H
InChIKeyCLNJFRISTKNUKS-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.12
Rot. Bonds1

About 3-iodo-2-nitro-1-benzothiophen-4-ol

3-iodo-2-nitro-1-benzothiophen-4-ol (PubChem CID 130987053) has the molecular formula C8H4INO3S and a molecular weight of 321.10 g/mol. Its IUPAC name is 3-iodo-2-nitro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-iodo-2-nitro-1-benzothiophen-4-ol
PubChem CID130987053
Molecular FormulaC8H4INO3S
Molecular Weight321.10 g/mol
Exact Mass320.90
IUPAC Name3-iodo-2-nitro-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1sc2cccc(O)c2c1I
InChIInChI=1S/C8H4INO3S/c9-7-6-4(11)2-1-3-5(6)14-8(7)10(12)13/h1-3,11H
InChIKeyCLNJFRISTKNUKS-UHFFFAOYSA-N
XLogP3.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 3-iodo-2-nitro-1-benzothiophen-4-ol?
The IUPAC name of 3-iodo-2-nitro-1-benzothiophen-4-ol (CID 130987053) is 3-iodo-2-nitro-1-benzothiophen-4-ol.
What is the SMILES notation for 3-iodo-2-nitro-1-benzothiophen-4-ol?
The canonical SMILES for 3-iodo-2-nitro-1-benzothiophen-4-ol is O=[N+]([O-])c1sc2cccc(O)c2c1I.
What is the InChIKey of 3-iodo-2-nitro-1-benzothiophen-4-ol?
The InChIKey is CLNJFRISTKNUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INO3S/c9-7-6-4(11)2-1-3-5(6)14-8(7)10(12)13/h1-3,11H.
What are the key properties of 3-iodo-2-nitro-1-benzothiophen-4-ol?
3-iodo-2-nitro-1-benzothiophen-4-ol has a molecular weight of 321.10 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-nitro-1-benzothiophen-4-ol is sourced from PubChem (CID 130987053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).