3-hydroxy-4-nitrothiophene-2-carboxylic acid

C5H3NO5S — CID 131031050

IUPAC3-hydroxy-4-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1scc([N+](=O)[O-])c1O
InChIInChI=1S/C5H3NO5S/c7-3-2(6(10)11)1-12-4(3)5(8)9/h1,7H,(H,8,9)
InChIKeyPPQCJDKRTUVHAV-UHFFFAOYSA-N
MW189.15 g/mol
LogP1.06
Rot. Bonds2

About 3-hydroxy-4-nitrothiophene-2-carboxylic acid

3-hydroxy-4-nitrothiophene-2-carboxylic acid (PubChem CID 131031050) has the molecular formula C5H3NO5S and a molecular weight of 189.15 g/mol. Its IUPAC name is 3-hydroxy-4-nitrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-nitrothiophene-2-carboxylic acid
PubChem CID131031050
Molecular FormulaC5H3NO5S
Molecular Weight189.15 g/mol
Exact Mass188.97
IUPAC Name3-hydroxy-4-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1scc([N+](=O)[O-])c1O
InChIInChI=1S/C5H3NO5S/c7-3-2(6(10)11)1-12-4(3)5(8)9/h1,7H,(H,8,9)
InChIKeyPPQCJDKRTUVHAV-UHFFFAOYSA-N
XLogP1.06
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-nitrothiophene-2-carboxylic acid
CID 82382426
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
3-chloro-5-nitrothiophene-2-carboxylic acid
CID 155820268
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
5-chloro-3-nitro-1-benzothiophen-6-ol
CID 130898565
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitrothiophene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4-nitrothiophene-2-carboxylic acid (CID 131031050) is 3-hydroxy-4-nitrothiophene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-nitrothiophene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-nitrothiophene-2-carboxylic acid is O=C(O)c1scc([N+](=O)[O-])c1O.
What is the InChIKey of 3-hydroxy-4-nitrothiophene-2-carboxylic acid?
The InChIKey is PPQCJDKRTUVHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO5S/c7-3-2(6(10)11)1-12-4(3)5(8)9/h1,7H,(H,8,9).
What are the key properties of 3-hydroxy-4-nitrothiophene-2-carboxylic acid?
3-hydroxy-4-nitrothiophene-2-carboxylic acid has a molecular weight of 189.15 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 131031050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).