3-nitro-1-benzothiophene-2-carboxylic acid

C9H5NO4S — CID 54331819

IUPAC3-nitro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO4S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-4H,(H,11,12)
InChIKeySYWBXCQBMMZYNR-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.51
Rot. Bonds2

About 3-nitro-1-benzothiophene-2-carboxylic acid

3-nitro-1-benzothiophene-2-carboxylic acid (PubChem CID 54331819) has the molecular formula C9H5NO4S and a molecular weight of 223.21 g/mol. Its IUPAC name is 3-nitro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-nitro-1-benzothiophene-2-carboxylic acid
PubChem CID54331819
Molecular FormulaC9H5NO4S
Molecular Weight223.21 g/mol
Exact Mass222.99
IUPAC Name3-nitro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO4S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-4H,(H,11,12)
InChIKeySYWBXCQBMMZYNR-UHFFFAOYSA-N
XLogP2.51
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 52.51
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-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 60912197
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
CID 159910826
1-nitrodibenzothiophen-2-amine
CID 121008332
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-diazonio-1-benzothiophene-2-carboxylate
CID 14322274

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-nitro-1-benzothiophene-2-carboxylic acid (CID 54331819) is 3-nitro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-nitro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-nitro-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SYWBXCQBMMZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4S/c11-9(12)8-7(10(13)14)5-3-1-2-4-6(5)15-8/h1-4H,(H,11,12).
What are the key properties of 3-nitro-1-benzothiophene-2-carboxylic acid?
3-nitro-1-benzothiophene-2-carboxylic acid has a molecular weight of 223.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54331819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).