methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate

C13H17BrO4 — CID 4249516

IUPACmethyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1C(=O)C2(C)CCC1C2(C)CBr
InChIInChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyFTKNJECMSMCSHO-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate

methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate (PubChem CID 4249516) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
PubChem CID4249516
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1C(=O)C2(C)CCC1C2(C)CBr
InChIInChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyFTKNJECMSMCSHO-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The IUPAC name of methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate (CID 4249516) is methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate is COC(=O)C(=O)C1C(=O)C2(C)CCC1C2(C)CBr.
What is the InChIKey of methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
The InChIKey is FTKNJECMSMCSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate?
methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate has a molecular weight of 317.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate is sourced from PubChem (CID 4249516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).