methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H13NO4 — CID 10016017

IUPACmethyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2C1C(=O)N2C(=O)c1ccccc1
InChIInChI=1S/C15H13NO4/c1-20-15(19)10-7-8-11-12(10)14(18)16(11)13(17)9-5-3-2-4-6-9/h2-7,11-12H,8H2,1H3
InChIKeyGKFXXCFCYDVVJT-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.16
Rot. Bonds2

About methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10016017) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10016017
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2C1C(=O)N2C(=O)c1ccccc1
InChIInChI=1S/C15H13NO4/c1-20-15(19)10-7-8-11-12(10)14(18)16(11)13(17)9-5-3-2-4-6-9/h2-7,11-12H,8H2,1H3
InChIKeyGKFXXCFCYDVVJT-UHFFFAOYSA-N
XLogP1.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.16
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 methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10016017) is methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1=CCC2C1C(=O)N2C(=O)c1ccccc1.
What is the InChIKey of methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GKFXXCFCYDVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-20-15(19)10-7-8-11-12(10)14(18)16(11)13(17)9-5-3-2-4-6-9/h2-7,11-12H,8H2,1H3.
What are the key properties of methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzoyl-7-oxo-6-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).