5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid

C9H5N3O6S — CID 135465482

IUPAC5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2sccc2[N+](=O)[O-])[nH]c(=O)c1O
InChIInChI=1S/C9H5N3O6S/c13-5-4(9(15)16)10-7(11-8(5)14)6-3(12(17)18)1-2-19-6/h1-2,13H,(H,15,16)(H,10,11,14)
InChIKeyCTBVBLUYSQJGIV-UHFFFAOYSA-N
MW283.22 g/mol
LogP0.81
Rot. Bonds3

About 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135465482) has the molecular formula C9H5N3O6S and a molecular weight of 283.22 g/mol. Its IUPAC name is 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135465482
Molecular FormulaC9H5N3O6S
Molecular Weight283.22 g/mol
Exact Mass282.99
IUPAC Name5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2sccc2[N+](=O)[O-])[nH]c(=O)c1O
InChIInChI=1S/C9H5N3O6S/c13-5-4(9(15)16)10-7(11-8(5)14)6-3(12(17)18)1-2-19-6/h1-2,13H,(H,15,16)(H,10,11,14)
InChIKeyCTBVBLUYSQJGIV-UHFFFAOYSA-N
XLogP0.81
TPSA146.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135465482) is 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2sccc2[N+](=O)[O-])[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CTBVBLUYSQJGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O6S/c13-5-4(9(15)16)10-7(11-8(5)14)6-3(12(17)18)1-2-19-6/h1-2,13H,(H,15,16)(H,10,11,14).
What are the key properties of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 283.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135465482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).