3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C18H24BrNO2S — CID 86305681

IUPAC3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(C)(=O)=O
InChIInChI=1S/C18H24BrNO2S/c1-11(2)9-14-17-16-12(7-6-8-13(16)19)15(10-18(17,3)4)20(14)23(5,21)22/h6-8,14-15,17H,1,9-10H2,2-5H3
InChIKeyCPSMRACROQFVFP-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.61
Rot. Bonds3

About 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 86305681) has the molecular formula C18H24BrNO2S and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID86305681
Molecular FormulaC18H24BrNO2S
Molecular Weight398.37 g/mol
Exact Mass397.07
IUPAC Name3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(C)(=O)=O
InChIInChI=1S/C18H24BrNO2S/c1-11(2)9-14-17-16-12(7-6-8-13(16)19)15(10-18(17,3)4)20(14)23(5,21)22/h6-8,14-15,17H,1,9-10H2,2-5H3
InChIKeyCPSMRACROQFVFP-UHFFFAOYSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 86305681) is 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C=C(C)CC1C2c3c(Br)cccc3C(CC2(C)C)N1S(C)(=O)=O.
What is the InChIKey of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is CPSMRACROQFVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2S/c1-11(2)9-14-17-16-12(7-6-8-13(16)19)15(10-18(17,3)4)20(14)23(5,21)22/h6-8,14-15,17H,1,9-10H2,2-5H3.
What are the key properties of 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 398.37 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 86305681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).