6-nitro-1-benzothiophene-2,3-diol

C8H5NO4S — CID 130883313

IUPAC6-nitro-1-benzothiophene-2,3-diol
SMILESO=[N+]([O-])c1ccc2c(O)c(O)sc2c1
InChIInChI=1S/C8H5NO4S/c10-7-5-2-1-4(9(12)13)3-6(5)14-8(7)11/h1-3,10-11H
InChIKeyQFHJIWUCQOSAPX-UHFFFAOYSA-N
MW211.20 g/mol
LogP2.22
Rot. Bonds1

About 6-nitro-1-benzothiophene-2,3-diol

6-nitro-1-benzothiophene-2,3-diol (PubChem CID 130883313) has the molecular formula C8H5NO4S and a molecular weight of 211.20 g/mol. Its IUPAC name is 6-nitro-1-benzothiophene-2,3-diol.

Molecular Properties

Compound Name6-nitro-1-benzothiophene-2,3-diol
PubChem CID130883313
Molecular FormulaC8H5NO4S
Molecular Weight211.20 g/mol
Exact Mass210.99
IUPAC Name6-nitro-1-benzothiophene-2,3-diol
SMILESO=[N+]([O-])c1ccc2c(O)c(O)sc2c1
InChIInChI=1S/C8H5NO4S/c10-7-5-2-1-4(9(12)13)3-6(5)14-8(7)11/h1-3,10-11H
InChIKeyQFHJIWUCQOSAPX-UHFFFAOYSA-N
XLogP2.22
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
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
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-6-nitro-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-6-nitro-1-benzothiophene;propan-2-one
CID 139120550
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
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 6-nitro-1-benzothiophene-2,3-diol?
The IUPAC name of 6-nitro-1-benzothiophene-2,3-diol (CID 130883313) is 6-nitro-1-benzothiophene-2,3-diol.
What is the SMILES notation for 6-nitro-1-benzothiophene-2,3-diol?
The canonical SMILES for 6-nitro-1-benzothiophene-2,3-diol is O=[N+]([O-])c1ccc2c(O)c(O)sc2c1.
What is the InChIKey of 6-nitro-1-benzothiophene-2,3-diol?
The InChIKey is QFHJIWUCQOSAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4S/c10-7-5-2-1-4(9(12)13)3-6(5)14-8(7)11/h1-3,10-11H.
What are the key properties of 6-nitro-1-benzothiophene-2,3-diol?
6-nitro-1-benzothiophene-2,3-diol has a molecular weight of 211.20 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-benzothiophene-2,3-diol is sourced from PubChem (CID 130883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).