(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C17H22BrN — CID 1226613

IUPAC(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIInChI=1S/C17H22BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,13-14,16,19H,1,8-9H2,2-4H3/t13-,14-,16-/m0/s1
InChIKeyPNQKGQJZPWPRDM-DZKIICNBSA-N
MW320.27 g/mol
LogP4.94
Rot. Bonds2

About (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 1226613) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID1226613
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIInChI=1S/C17H22BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,13-14,16,19H,1,8-9H2,2-4H3/t13-,14-,16-/m0/s1
InChIKeyPNQKGQJZPWPRDM-DZKIICNBSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 1226613) is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12.
What is the InChIKey of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is PNQKGQJZPWPRDM-DZKIICNBSA-N. The full InChI is InChI=1S/C17H22BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,13-14,16,19H,1,8-9H2,2-4H3/t13-,14-,16-/m0/s1.
What are the key properties of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 320.27 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 1226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).