3-chloro-5-nitro-1-benzothiophen-4-ol

C8H4ClNO3S — CID 91756096

IUPAC3-chloro-5-nitro-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1ccc2scc(Cl)c2c1O
InChIInChI=1S/C8H4ClNO3S/c9-4-3-14-6-2-1-5(10(12)13)8(11)7(4)6/h1-3,11H
InChIKeyAJCDRBGGWIZJLL-UHFFFAOYSA-N
MW229.64 g/mol
LogP3.17
Rot. Bonds1

About 3-chloro-5-nitro-1-benzothiophen-4-ol

3-chloro-5-nitro-1-benzothiophen-4-ol (PubChem CID 91756096) has the molecular formula C8H4ClNO3S and a molecular weight of 229.64 g/mol. Its IUPAC name is 3-chloro-5-nitro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-chloro-5-nitro-1-benzothiophen-4-ol
PubChem CID91756096
Molecular FormulaC8H4ClNO3S
Molecular Weight229.64 g/mol
Exact Mass228.96
IUPAC Name3-chloro-5-nitro-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1ccc2scc(Cl)c2c1O
InChIInChI=1S/C8H4ClNO3S/c9-4-3-14-6-2-1-5(10(12)13)8(11)7(4)6/h1-3,11H
InChIKeyAJCDRBGGWIZJLL-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
6-chloro-3-nitro-1-benzothiophen-4-ol
CID 131146132
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
5-chloro-3-nitro-1-benzothiophen-6-ol
CID 130898565
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
3-chloro-6-nitro-1-benzothiophen-4-amine
CID 130877244
6-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130849894
2-chlorophenol;2-nitrophenol
CID 23467444
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
1-chloro-2-nitrobenzene;methanol
CID 157371441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-1-benzothiophen-4-ol?
The IUPAC name of 3-chloro-5-nitro-1-benzothiophen-4-ol (CID 91756096) is 3-chloro-5-nitro-1-benzothiophen-4-ol.
What is the SMILES notation for 3-chloro-5-nitro-1-benzothiophen-4-ol?
The canonical SMILES for 3-chloro-5-nitro-1-benzothiophen-4-ol is O=[N+]([O-])c1ccc2scc(Cl)c2c1O.
What is the InChIKey of 3-chloro-5-nitro-1-benzothiophen-4-ol?
The InChIKey is AJCDRBGGWIZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3S/c9-4-3-14-6-2-1-5(10(12)13)8(11)7(4)6/h1-3,11H.
What are the key properties of 3-chloro-5-nitro-1-benzothiophen-4-ol?
3-chloro-5-nitro-1-benzothiophen-4-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 3-chloro-5-nitro-1-benzothiophen-4-ol is sourced from PubChem (CID 91756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).