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

C8H4ClNO4S — CID 141328142

IUPAC2-chloro-7-nitro-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2cc(Cl)sc12
InChIInChI=1S/C8H4ClNO4S/c9-5-2-3-1-4(11)7(12)6(10(13)14)8(3)15-5/h1-2,11-12H
InChIKeyZRUUQRNYJZNDNS-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.87
Rot. Bonds1

About 2-chloro-7-nitro-1-benzothiophene-5,6-diol

2-chloro-7-nitro-1-benzothiophene-5,6-diol (PubChem CID 141328142) has the molecular formula C8H4ClNO4S and a molecular weight of 245.64 g/mol. Its IUPAC name is 2-chloro-7-nitro-1-benzothiophene-5,6-diol.

Molecular Properties

Compound Name2-chloro-7-nitro-1-benzothiophene-5,6-diol
PubChem CID141328142
Molecular FormulaC8H4ClNO4S
Molecular Weight245.64 g/mol
Exact Mass244.95
IUPAC Name2-chloro-7-nitro-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2cc(Cl)sc12
InChIInChI=1S/C8H4ClNO4S/c9-5-2-3-1-4(11)7(12)6(10(13)14)8(3)15-5/h1-2,11-12H
InChIKeyZRUUQRNYJZNDNS-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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Related Compounds

4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
2,7-dichloro-6-nitro-1-benzothiophene
CID 131215430
propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate
CID 46884906
5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate
CID 159188282
4-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 15983100
3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 159402190
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde
CID 87516146
5-nitrobenzene-1,2,3-triol
CID 19910425
5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;3-ethoxy-4-phenylmethoxybenzaldehyde
CID 162065693
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
2,5-dinitrobenzene-1,3-diol
CID 89183388

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-nitro-1-benzothiophene-5,6-diol?
The IUPAC name of 2-chloro-7-nitro-1-benzothiophene-5,6-diol (CID 141328142) is 2-chloro-7-nitro-1-benzothiophene-5,6-diol.
What is the SMILES notation for 2-chloro-7-nitro-1-benzothiophene-5,6-diol?
The canonical SMILES for 2-chloro-7-nitro-1-benzothiophene-5,6-diol is O=[N+]([O-])c1c(O)c(O)cc2cc(Cl)sc12.
What is the InChIKey of 2-chloro-7-nitro-1-benzothiophene-5,6-diol?
The InChIKey is ZRUUQRNYJZNDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO4S/c9-5-2-3-1-4(11)7(12)6(10(13)14)8(3)15-5/h1-2,11-12H.
What are the key properties of 2-chloro-7-nitro-1-benzothiophene-5,6-diol?
2-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 2-chloro-7-nitro-1-benzothiophene-5,6-diol is sourced from PubChem (CID 141328142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).