3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C15H16BrNO2 — CID 103551965

IUPAC3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(C)c(N2C(=O)C3CCC(C3)C2=O)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-8-5-9(2)13(12(16)6-8)17-14(18)10-3-4-11(7-10)15(17)19/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeyDEIKGMIWTDGFRS-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.36
Rot. Bonds1

About 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551965) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551965
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(C)c(N2C(=O)C3CCC(C3)C2=O)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-8-5-9(2)13(12(16)6-8)17-14(18)10-3-4-11(7-10)15(17)19/h5-6,10-11H,3-4,7H2,1-2H3
InChIKeyDEIKGMIWTDGFRS-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551965) is 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1cc(C)c(N2C(=O)C3CCC(C3)C2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DEIKGMIWTDGFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-8-5-9(2)13(12(16)6-8)17-14(18)10-3-4-11(7-10)15(17)19/h5-6,10-11H,3-4,7H2,1-2H3.
What are the key properties of 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 322.20 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).