2-bromo-6-nitro-1-benzothiophen-3-ol

C8H4BrNO3S — CID 130826530

IUPAC2-bromo-6-nitro-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc2c(O)c(Br)sc2c1
InChIInChI=1S/C8H4BrNO3S/c9-8-7(11)5-2-1-4(10(12)13)3-6(5)14-8/h1-3,11H
InChIKeyPIIUIGYXXUGFQI-UHFFFAOYSA-N
MW274.10 g/mol
LogP3.28
Rot. Bonds1

About 2-bromo-6-nitro-1-benzothiophen-3-ol

2-bromo-6-nitro-1-benzothiophen-3-ol (PubChem CID 130826530) has the molecular formula C8H4BrNO3S and a molecular weight of 274.10 g/mol. Its IUPAC name is 2-bromo-6-nitro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-bromo-6-nitro-1-benzothiophen-3-ol
PubChem CID130826530
Molecular FormulaC8H4BrNO3S
Molecular Weight274.10 g/mol
Exact Mass272.91
IUPAC Name2-bromo-6-nitro-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc2c(O)c(Br)sc2c1
InChIInChI=1S/C8H4BrNO3S/c9-8-7(11)5-2-1-4(10(12)13)3-6(5)14-8/h1-3,11H
InChIKeyPIIUIGYXXUGFQI-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': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-1-benzothiophene-2,3-diol
CID 130883313
7-nitrodibenzothiophen-1-ol
CID 67370482
3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831
3-fluoro-7-nitrodibenzothiophene
CID 54152265
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
2-bromo-5-nitrophenol;ethane
CID 177010307
3-nitroanthracen-9-ol
CID 22457424
4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
CID 152778791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-1-benzothiophen-3-ol?
The IUPAC name of 2-bromo-6-nitro-1-benzothiophen-3-ol (CID 130826530) is 2-bromo-6-nitro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-bromo-6-nitro-1-benzothiophen-3-ol?
The canonical SMILES for 2-bromo-6-nitro-1-benzothiophen-3-ol is O=[N+]([O-])c1ccc2c(O)c(Br)sc2c1.
What is the InChIKey of 2-bromo-6-nitro-1-benzothiophen-3-ol?
The InChIKey is PIIUIGYXXUGFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3S/c9-8-7(11)5-2-1-4(10(12)13)3-6(5)14-8/h1-3,11H.
What are the key properties of 2-bromo-6-nitro-1-benzothiophen-3-ol?
2-bromo-6-nitro-1-benzothiophen-3-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 2-bromo-6-nitro-1-benzothiophen-3-ol is sourced from PubChem (CID 130826530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).