5-nitrothiophene-3-carboxylate

C5H2NO4S- — CID 6975462

IUPAC5-nitrothiophene-3-carboxylate
SMILESO=C([O-])c1csc([N+](=O)[O-])c1
InChIInChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)/p-1
InChIKeyVNJUNWUOAKEIKG-UHFFFAOYSA-M
MW172.14 g/mol
LogP0.02
Rot. Bonds2

About 5-nitrothiophene-3-carboxylate

5-nitrothiophene-3-carboxylate (PubChem CID 6975462) has the molecular formula C5H2NO4S- and a molecular weight of 172.14 g/mol. Its IUPAC name is 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Name5-nitrothiophene-3-carboxylate
PubChem CID6975462
Molecular FormulaC5H2NO4S-
Molecular Weight172.14 g/mol
Exact Mass171.97
IUPAC Name5-nitrothiophene-3-carboxylate
SMILESO=C([O-])c1csc([N+](=O)[O-])c1
InChIInChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)/p-1
InChIKeyVNJUNWUOAKEIKG-UHFFFAOYSA-M
XLogP0.02
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-nitrothiophene-3-carboxylate?
The IUPAC name of 5-nitrothiophene-3-carboxylate (CID 6975462) is 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for 5-nitrothiophene-3-carboxylate?
The canonical SMILES for 5-nitrothiophene-3-carboxylate is O=C([O-])c1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitrothiophene-3-carboxylate?
The InChIKey is VNJUNWUOAKEIKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)/p-1.
What are the key properties of 5-nitrothiophene-3-carboxylate?
5-nitrothiophene-3-carboxylate has a molecular weight of 172.14 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 6975462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).