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

C8H4ClNO3S — CID 130955841

IUPAC2-chloro-5-nitro-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc2sc(Cl)c(O)c2c1
InChIInChI=1S/C8H4ClNO3S/c9-8-7(11)5-3-4(10(12)13)1-2-6(5)14-8/h1-3,11H
InChIKeyMIOINZNGAJLPCG-UHFFFAOYSA-N
MW229.64 g/mol
LogP3.17
Rot. Bonds1

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

2-chloro-5-nitro-1-benzothiophen-3-ol (PubChem CID 130955841) has the molecular formula C8H4ClNO3S and a molecular weight of 229.64 g/mol. Its IUPAC name is 2-chloro-5-nitro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-chloro-5-nitro-1-benzothiophen-3-ol
PubChem CID130955841
Molecular FormulaC8H4ClNO3S
Molecular Weight229.64 g/mol
Exact Mass228.96
IUPAC Name2-chloro-5-nitro-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc2sc(Cl)c(O)c2c1
InChIInChI=1S/C8H4ClNO3S/c9-8-7(11)5-3-4(10(12)13)1-2-6(5)14-8/h1-3,11H
InChIKeyMIOINZNGAJLPCG-UHFFFAOYSA-N
XLogP3.17
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 53.17
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

3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831
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
potassium 2-chloro-4-nitrophenol
CID 71150199
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
2-chloro-3-nitro-1-benzothiophen-5-amine
CID 131059801
2-(4-chlorophenyl)-5-nitro-1,2-benzothiazol-3-one
CID 56683581
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
1,4-dichloro-6-nitrophthalazine
CID 10800302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-1-benzothiophen-3-ol?
The IUPAC name of 2-chloro-5-nitro-1-benzothiophen-3-ol (CID 130955841) is 2-chloro-5-nitro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-chloro-5-nitro-1-benzothiophen-3-ol?
The canonical SMILES for 2-chloro-5-nitro-1-benzothiophen-3-ol is O=[N+]([O-])c1ccc2sc(Cl)c(O)c2c1.
What is the InChIKey of 2-chloro-5-nitro-1-benzothiophen-3-ol?
The InChIKey is MIOINZNGAJLPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3S/c9-8-7(11)5-3-4(10(12)13)1-2-6(5)14-8/h1-3,11H.
What are the key properties of 2-chloro-5-nitro-1-benzothiophen-3-ol?
2-chloro-5-nitro-1-benzothiophen-3-ol has a molecular weight of 229.64 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-1-benzothiophen-3-ol is sourced from PubChem (CID 130955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).