(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C17H21Br2N — CID 1014304

IUPAC(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIInChI=1S/C17H21Br2N/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4/h5-6,12-13,16,20H,1,7-8H2,2-4H3/t12-,13-,16-/m0/s1
InChIKeyLQZVTORZIAYQLZ-XEZPLFJOSA-N
MW399.17 g/mol
LogP5.70
Rot. Bonds2

About (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 1014304) has the molecular formula C17H21Br2N and a molecular weight of 399.17 g/mol. Its IUPAC name is (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID1014304
Molecular FormulaC17H21Br2N
Molecular Weight399.17 g/mol
Exact Mass397.00
IUPAC Name(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIInChI=1S/C17H21Br2N/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4/h5-6,12-13,16,20H,1,7-8H2,2-4H3/t12-,13-,16-/m0/s1
InChIKeyLQZVTORZIAYQLZ-XEZPLFJOSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.17
LogP ≤ 55.70
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)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 1014304) is (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12.
What is the InChIKey of (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is LQZVTORZIAYQLZ-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H21Br2N/c1-9(2)7-12-16-15-11(19)6-5-10(18)14(15)13(20-12)8-17(16,3)4/h5-6,12-13,16,20H,1,7-8H2,2-4H3/t12-,13-,16-/m0/s1.
What are the key properties of (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 399.17 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 1014304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).