7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H13NO4 — CID 57265407

IUPAC7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)C=CCC1C(=O)N2C(C(=O)O)=CCC12
InChIInChI=1S/C12H13NO4/c1-7(14)3-2-4-8-9-5-6-10(12(16)17)13(9)11(8)15/h2-3,6,8-9H,4-5H2,1H3,(H,16,17)
InChIKeyIBCAILUZZZANAM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.72
Rot. Bonds4

About 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57265407) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57265407
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)C=CCC1C(=O)N2C(C(=O)O)=CCC12
InChIInChI=1S/C12H13NO4/c1-7(14)3-2-4-8-9-5-6-10(12(16)17)13(9)11(8)15/h2-3,6,8-9H,4-5H2,1H3,(H,16,17)
InChIKeyIBCAILUZZZANAM-UHFFFAOYSA-N
XLogP0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57265407) is 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)C=CCC1C(=O)N2C(C(=O)O)=CCC12.
What is the InChIKey of 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IBCAILUZZZANAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(14)3-2-4-8-9-5-6-10(12(16)17)13(9)11(8)15/h2-3,6,8-9H,4-5H2,1H3,(H,16,17).
What are the key properties of 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-(4-oxopent-2-enyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57265407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).