5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid

C12H9N3O6S — CID 54713243

IUPAC5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid
SMILESC=CCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C12H9N3O6S/c1-2-4-14-10(9-6(15(20)21)3-5-22-9)13-7(12(18)19)8(16)11(14)17/h2-3,5,16H,1,4H2,(H,18,19)
InChIKeyKMRMIWMMZHINFN-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.47
Rot. Bonds5

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

5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid (PubChem CID 54713243) has the molecular formula C12H9N3O6S and a molecular weight of 323.29 g/mol. Its IUPAC name is 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid
PubChem CID54713243
Molecular FormulaC12H9N3O6S
Molecular Weight323.29 g/mol
Exact Mass323.02
IUPAC Name5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid
SMILESC=CCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C12H9N3O6S/c1-2-4-14-10(9-6(15(20)21)3-5-22-9)13-7(12(18)19)8(16)11(14)17/h2-3,5,16H,1,4H2,(H,18,19)
InChIKeyKMRMIWMMZHINFN-UHFFFAOYSA-N
XLogP1.47
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-1-prop-2-enylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid (CID 54713243) is 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid is C=CCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid?
The InChIKey is KMRMIWMMZHINFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6S/c1-2-4-14-10(9-6(15(20)21)3-5-22-9)13-7(12(18)19)8(16)11(14)17/h2-3,5,16H,1,4H2,(H,18,19).
What are the key properties of 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid?
5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxo-1-prop-2-enylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 54713243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).