1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

C10H9N3O6S — CID 107432774

IUPAC1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C(=O)O)CN1
InChIInChI=1S/C10H9N3O6S/c14-7-3-12(6(2-11-7)10(16)17)9(15)5-1-8(13(18)19)20-4-5/h1,4,6H,2-3H2,(H,11,14)(H,16,17)
InChIKeyGMGPEUUSLOMSED-UHFFFAOYSA-N
MW299.26 g/mol
LogP-0.32
Rot. Bonds3

About 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid

1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432774) has the molecular formula C10H9N3O6S and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107432774
Molecular FormulaC10H9N3O6S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Name1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C(=O)O)CN1
InChIInChI=1S/C10H9N3O6S/c14-7-3-12(6(2-11-7)10(16)17)9(15)5-1-8(13(18)19)20-4-5/h1,4,6H,2-3H2,(H,11,14)(H,16,17)
InChIKeyGMGPEUUSLOMSED-UHFFFAOYSA-N
XLogP-0.32
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432849
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
5-oxo-1-(pyridazine-4-carbonyl)piperazine-2-carboxylic acid
CID 107433192
1-(5-hydroxypyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107433430
1-(5-fluoropyridine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432811
(2,5-dimethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 64979919
1-(3-hydroxy-4-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432869
2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790786
1-(4-bromo-3-methylbenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107433045
2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 106741968
(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 64978377
1-(2,4-dihydroxybenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107433324

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid (CID 107432774) is 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)c2csc([N+](=O)[O-])c2)C(C(=O)O)CN1.
What is the InChIKey of 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is GMGPEUUSLOMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6S/c14-7-3-12(6(2-11-7)10(16)17)9(15)5-1-8(13(18)19)20-4-5/h1,4,6H,2-3H2,(H,11,14)(H,16,17).
What are the key properties of 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid?
1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophene-3-carbonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).