3-bromo-5-nitro-1-benzothiophen-2-ol

C8H4BrNO3S — CID 131030831

IUPAC3-bromo-5-nitro-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1ccc2sc(O)c(Br)c2c1
InChIInChI=1S/C8H4BrNO3S/c9-7-5-3-4(10(12)13)1-2-6(5)14-8(7)11/h1-3,11H
InChIKeyQYSZBZKYIIQAEY-UHFFFAOYSA-N
MW274.10 g/mol
LogP3.28
Rot. Bonds1

About 3-bromo-5-nitro-1-benzothiophen-2-ol

3-bromo-5-nitro-1-benzothiophen-2-ol (PubChem CID 131030831) has the molecular formula C8H4BrNO3S and a molecular weight of 274.10 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-benzothiophen-2-ol.

Molecular Properties

Compound Name3-bromo-5-nitro-1-benzothiophen-2-ol
PubChem CID131030831
Molecular FormulaC8H4BrNO3S
Molecular Weight274.10 g/mol
Exact Mass272.91
IUPAC Name3-bromo-5-nitro-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1ccc2sc(O)c(Br)c2c1
InChIInChI=1S/C8H4BrNO3S/c9-7-5-3-4(10(12)13)1-2-6(5)14-8(7)11/h1-3,11H
InChIKeyQYSZBZKYIIQAEY-UHFFFAOYSA-N
XLogP3.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
2-nitrothioxanthen-9-one
CID 12754955
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
3-bromo-2-nitro-1-benzothiophen-5-amine
CID 131190918
2-bromo-5-nitrophenol;ethane
CID 177010307
6-amino-3-bromo-1-benzothiophen-2-ol
CID 130854983
7-nitrodibenzothiophen-1-ol
CID 67370482
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-benzothiophen-2-ol?
The IUPAC name of 3-bromo-5-nitro-1-benzothiophen-2-ol (CID 131030831) is 3-bromo-5-nitro-1-benzothiophen-2-ol.
What is the SMILES notation for 3-bromo-5-nitro-1-benzothiophen-2-ol?
The canonical SMILES for 3-bromo-5-nitro-1-benzothiophen-2-ol is O=[N+]([O-])c1ccc2sc(O)c(Br)c2c1.
What is the InChIKey of 3-bromo-5-nitro-1-benzothiophen-2-ol?
The InChIKey is QYSZBZKYIIQAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3S/c9-7-5-3-4(10(12)13)1-2-6(5)14-8(7)11/h1-3,11H.
What are the key properties of 3-bromo-5-nitro-1-benzothiophen-2-ol?
3-bromo-5-nitro-1-benzothiophen-2-ol has a molecular weight of 274.10 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-benzothiophen-2-ol is sourced from PubChem (CID 131030831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).