3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one

C16H17BrO2 — CID 90239047

IUPAC3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(c2ccc(Br)cc2C)C(=O)C2CCC1C2
InChIInChI=1S/C16H17BrO2/c1-9-7-12(17)5-6-13(9)14-15(18)10-3-4-11(8-10)16(14)19-2/h5-7,10-11H,3-4,8H2,1-2H3
InChIKeyUUJDKLGSCKUSAZ-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.11
Rot. Bonds2

About 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one

3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 90239047) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID90239047
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one
SMILESCOC1=C(c2ccc(Br)cc2C)C(=O)C2CCC1C2
InChIInChI=1S/C16H17BrO2/c1-9-7-12(17)5-6-13(9)14-15(18)10-3-4-11(8-10)16(14)19-2/h5-7,10-11H,3-4,8H2,1-2H3
InChIKeyUUJDKLGSCKUSAZ-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one (CID 90239047) is 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one is COC1=C(c2ccc(Br)cc2C)C(=O)C2CCC1C2.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is UUJDKLGSCKUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-9-7-12(17)5-6-13(9)14-15(18)10-3-4-11(8-10)16(14)19-2/h5-7,10-11H,3-4,8H2,1-2H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one?
3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 321.21 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-4-methoxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 90239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).