methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C9H11NO3 — CID 12074117

IUPACmethyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=CC1CC(=O)C2
InChIInChI=1S/C9H11NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-7H,4-5H2,1H3
InChIKeyPIDHIGAIWSZVQQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.72
Rot. Bonds

About methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 12074117) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID12074117
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=CC1CC(=O)C2
InChIInChI=1S/C9H11NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-7H,4-5H2,1H3
InChIKeyPIDHIGAIWSZVQQ-UHFFFAOYSA-N
XLogP0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 12074117) is methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1C2C=CC1CC(=O)C2.
What is the InChIKey of methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is PIDHIGAIWSZVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)10-6-2-3-7(10)5-8(11)4-6/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 12074117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).