3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H11NO3 — CID 67832731

IUPAC3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C9H11NO3/c1-2-5-3-6-4-7(11)10(6)8(5)9(12)13/h6H,2-4H2,1H3,(H,12,13)
InChIKeyPGFCLUHAWKTSGV-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.74
Rot. Bonds2

About 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67832731) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67832731
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=O)CC2C1
InChIInChI=1S/C9H11NO3/c1-2-5-3-6-4-7(11)10(6)8(5)9(12)13/h6H,2-4H2,1H3,(H,12,13)
InChIKeyPGFCLUHAWKTSGV-UHFFFAOYSA-N
XLogP0.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67832731) is 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC1=C(C(=O)O)N2C(=O)CC2C1.
What is the InChIKey of 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PGFCLUHAWKTSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-5-3-6-4-7(11)10(6)8(5)9(12)13/h6H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67832731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).