3-chloro-7-nitro-1-benzothiophene-5,6-diol

C8H4ClNO4S — CID 15982974

IUPAC3-chloro-7-nitro-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2c(Cl)csc12
InChIInChI=1S/C8H4ClNO4S/c9-4-2-15-8-3(4)1-5(11)7(12)6(8)10(13)14/h1-2,11-12H
InChIKeyKMOMZHYMOQTOFD-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.87
Rot. Bonds1

About 3-chloro-7-nitro-1-benzothiophene-5,6-diol

3-chloro-7-nitro-1-benzothiophene-5,6-diol (PubChem CID 15982974) has the molecular formula C8H4ClNO4S and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-chloro-7-nitro-1-benzothiophene-5,6-diol.

Molecular Properties

Compound Name3-chloro-7-nitro-1-benzothiophene-5,6-diol
PubChem CID15982974
Molecular FormulaC8H4ClNO4S
Molecular Weight245.64 g/mol
Exact Mass244.95
IUPAC Name3-chloro-7-nitro-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2c(Cl)csc12
InChIInChI=1S/C8H4ClNO4S/c9-4-2-15-8-3(4)1-5(11)7(12)6(8)10(13)14/h1-2,11-12H
InChIKeyKMOMZHYMOQTOFD-UHFFFAOYSA-N
XLogP2.87
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-nitro-1-benzothiophene-5,6-diol?
The IUPAC name of 3-chloro-7-nitro-1-benzothiophene-5,6-diol (CID 15982974) is 3-chloro-7-nitro-1-benzothiophene-5,6-diol.
What is the SMILES notation for 3-chloro-7-nitro-1-benzothiophene-5,6-diol?
The canonical SMILES for 3-chloro-7-nitro-1-benzothiophene-5,6-diol is O=[N+]([O-])c1c(O)c(O)cc2c(Cl)csc12.
What is the InChIKey of 3-chloro-7-nitro-1-benzothiophene-5,6-diol?
The InChIKey is KMOMZHYMOQTOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO4S/c9-4-2-15-8-3(4)1-5(11)7(12)6(8)10(13)14/h1-2,11-12H.
What are the key properties of 3-chloro-7-nitro-1-benzothiophene-5,6-diol?
3-chloro-7-nitro-1-benzothiophene-5,6-diol has a molecular weight of 245.64 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-nitro-1-benzothiophene-5,6-diol is sourced from PubChem (CID 15982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).