3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H10N2O6S — CID 56630168

IUPAC3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(S(=O)CC[N+](=O)[O-])CC2CC(=O)N12
InChIInChI=1S/C9H10N2O6S/c12-7-4-5-3-6(8(9(13)14)11(5)7)18(17)2-1-10(15)16/h5H,1-4H2,(H,13,14)
InChIKeyCADJDWAWBZJGNH-UHFFFAOYSA-N
MW274.25 g/mol
LogP-0.69
Rot. Bonds5

About 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56630168) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56630168
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(S(=O)CC[N+](=O)[O-])CC2CC(=O)N12
InChIInChI=1S/C9H10N2O6S/c12-7-4-5-3-6(8(9(13)14)11(5)7)18(17)2-1-10(15)16/h5H,1-4H2,(H,13,14)
InChIKeyCADJDWAWBZJGNH-UHFFFAOYSA-N
XLogP-0.69
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
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 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56630168) is 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(S(=O)CC[N+](=O)[O-])CC2CC(=O)N12.
What is the InChIKey of 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CADJDWAWBZJGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c12-7-4-5-3-6(8(9(13)14)11(5)7)18(17)2-1-10(15)16/h5H,1-4H2,(H,13,14).
What are the key properties of 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 274.25 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).