methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C9H9Br2NO3 — CID 21487024

IUPACmethyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=CC1C(Br)C(=O)C2Br
InChIInChI=1S/C9H9Br2NO3/c1-15-9(14)12-4-2-3-5(12)7(11)8(13)6(4)10/h2-7H,1H3
InChIKeySENJSGKYKPZCTO-UHFFFAOYSA-N
MW338.98 g/mol
LogP1.47
Rot. Bonds

About methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 21487024) has the molecular formula C9H9Br2NO3 and a molecular weight of 338.98 g/mol. Its IUPAC name is methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID21487024
Molecular FormulaC9H9Br2NO3
Molecular Weight338.98 g/mol
Exact Mass336.89
IUPAC Namemethyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=CC1C(Br)C(=O)C2Br
InChIInChI=1S/C9H9Br2NO3/c1-15-9(14)12-4-2-3-5(12)7(11)8(13)6(4)10/h2-7H,1H3
InChIKeySENJSGKYKPZCTO-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.98
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 21487024) is methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1C2C=CC1C(Br)C(=O)C2Br.
What is the InChIKey of methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is SENJSGKYKPZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO3/c1-15-9(14)12-4-2-3-5(12)7(11)8(13)6(4)10/h2-7H,1H3.
What are the key properties of methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 338.98 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dibromo-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 21487024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).