4-nitro-1-sulfanylpyrrole-2-carboxylic acid

C5H4N2O4S — CID 154540538

IUPAC4-nitro-1-sulfanylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1S
InChIInChI=1S/C5H4N2O4S/c8-5(9)4-1-3(7(10)11)2-6(4)12/h1-2,12H,(H,8,9)
InChIKeyLLAHYEWCLRUVFE-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.79
Rot. Bonds2

About 4-nitro-1-sulfanylpyrrole-2-carboxylic acid

4-nitro-1-sulfanylpyrrole-2-carboxylic acid (PubChem CID 154540538) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-nitro-1-sulfanylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-sulfanylpyrrole-2-carboxylic acid
PubChem CID154540538
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name4-nitro-1-sulfanylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1S
InChIInChI=1S/C5H4N2O4S/c8-5(9)4-1-3(7(10)11)2-6(4)12/h1-2,12H,(H,8,9)
InChIKeyLLAHYEWCLRUVFE-UHFFFAOYSA-N
XLogP0.79
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.79
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-sulfanylpyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-sulfanylpyrrole-2-carboxylic acid (CID 154540538) is 4-nitro-1-sulfanylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-sulfanylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-sulfanylpyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1S.
What is the InChIKey of 4-nitro-1-sulfanylpyrrole-2-carboxylic acid?
The InChIKey is LLAHYEWCLRUVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c8-5(9)4-1-3(7(10)11)2-6(4)12/h1-2,12H,(H,8,9).
What are the key properties of 4-nitro-1-sulfanylpyrrole-2-carboxylic acid?
4-nitro-1-sulfanylpyrrole-2-carboxylic acid has a molecular weight of 188.16 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-sulfanylpyrrole-2-carboxylic acid is sourced from PubChem (CID 154540538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).