ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate

C10H11NO4 — CID 171118014

IUPACethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C10H11NO4/c1-3-15-10(14)6-4-5-7(6)9(13)11(2)8(5)12/h4-5,7H,3H2,1-2H3
InChIKeyPIWFUJCJCXHPPX-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.28
Rot. Bonds2

About ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate

ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate (PubChem CID 171118014) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
PubChem CID171118014
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C10H11NO4/c1-3-15-10(14)6-4-5-7(6)9(13)11(2)8(5)12/h4-5,7H,3H2,1-2H3
InChIKeyPIWFUJCJCXHPPX-UHFFFAOYSA-N
XLogP-0.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate?
The IUPAC name of ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate (CID 171118014) is ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate is CCOC(=O)C1=CC2C(=O)N(C)C(=O)C12.
What is the InChIKey of ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate?
The InChIKey is PIWFUJCJCXHPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-3-15-10(14)6-4-5-7(6)9(13)11(2)8(5)12/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate?
ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate has a molecular weight of 209.20 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate is sourced from PubChem (CID 171118014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).