5-bromo-2-nitro-1-benzothiophen-6-ol

C8H4BrNO3S — CID 131119356

IUPAC5-bromo-2-nitro-1-benzothiophen-6-ol
SMILESO=[N+]([O-])c1cc2cc(Br)c(O)cc2s1
InChIInChI=1S/C8H4BrNO3S/c9-5-1-4-2-8(10(12)13)14-7(4)3-6(5)11/h1-3,11H
InChIKeyMYOABBSZYIMDEU-UHFFFAOYSA-N
MW274.10 g/mol
LogP3.28
Rot. Bonds1

About 5-bromo-2-nitro-1-benzothiophen-6-ol

5-bromo-2-nitro-1-benzothiophen-6-ol (PubChem CID 131119356) has the molecular formula C8H4BrNO3S and a molecular weight of 274.10 g/mol. Its IUPAC name is 5-bromo-2-nitro-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-bromo-2-nitro-1-benzothiophen-6-ol
PubChem CID131119356
Molecular FormulaC8H4BrNO3S
Molecular Weight274.10 g/mol
Exact Mass272.91
IUPAC Name5-bromo-2-nitro-1-benzothiophen-6-ol
SMILESO=[N+]([O-])c1cc2cc(Br)c(O)cc2s1
InChIInChI=1S/C8H4BrNO3S/c9-5-1-4-2-8(10(12)13)14-7(4)3-6(5)11/h1-3,11H
InChIKeyMYOABBSZYIMDEU-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

5-bromo-2-methoxy-1-benzothiophen-6-ol
CID 130970005
6-chloro-2-nitro-1-benzothiophen-5-amine
CID 130792093
7-bromo-2-nitro-1-benzothiophen-4-ol
CID 130883985
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
5-bromo-7-iodo-2-nitro-1-benzothiophene
CID 131054002
2,3-diiodo-5-nitrothiophene
CID 10523854
2-bromo-5-nitrophenol;ethane
CID 177010307
2-bromo-5-nitro-1-benzothiophen-6-amine
CID 130805152
3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831
4-fluoro-6-methyl-2-nitro-1-benzothiophene
CID 130898234
1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene
CID 159158265
5-bromo-4-methyl-2-nitrophenol
CID 82184524

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-1-benzothiophen-6-ol?
The IUPAC name of 5-bromo-2-nitro-1-benzothiophen-6-ol (CID 131119356) is 5-bromo-2-nitro-1-benzothiophen-6-ol.
What is the SMILES notation for 5-bromo-2-nitro-1-benzothiophen-6-ol?
The canonical SMILES for 5-bromo-2-nitro-1-benzothiophen-6-ol is O=[N+]([O-])c1cc2cc(Br)c(O)cc2s1.
What is the InChIKey of 5-bromo-2-nitro-1-benzothiophen-6-ol?
The InChIKey is MYOABBSZYIMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3S/c9-5-1-4-2-8(10(12)13)14-7(4)3-6(5)11/h1-3,11H.
What are the key properties of 5-bromo-2-nitro-1-benzothiophen-6-ol?
5-bromo-2-nitro-1-benzothiophen-6-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 5-bromo-2-nitro-1-benzothiophen-6-ol is sourced from PubChem (CID 131119356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).