(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C12H16N2 — CID 102382166

IUPAC(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCN1[C@@H]2C=C[C@H]1C1C2[C@@H]2C=C[C@H]1N2C
InChIInChI=1S/C12H16N2/c1-13-7-3-4-8(13)12-10-6-5-9(11(7)12)14(10)2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?
InChIKeyKKZYHETWCADELI-GEDKWGBFSA-N
MW188.27 g/mol
LogP0.72
Rot. Bonds

About (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (PubChem CID 102382166) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.

Molecular Properties

Compound Name(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
PubChem CID102382166
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESCN1[C@@H]2C=C[C@H]1C1C2[C@@H]2C=C[C@H]1N2C
InChIInChI=1S/C12H16N2/c1-13-7-3-4-8(13)12-10-6-5-9(11(7)12)14(10)2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?
InChIKeyKKZYHETWCADELI-GEDKWGBFSA-N
XLogP0.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.72
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 (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The IUPAC name of (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (CID 102382166) is (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.
What is the SMILES notation for (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The canonical SMILES for (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is CN1[C@@H]2C=C[C@H]1C1C2[C@@H]2C=C[C@H]1N2C.
What is the InChIKey of (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The InChIKey is KKZYHETWCADELI-GEDKWGBFSA-N. The full InChI is InChI=1S/C12H16N2/c1-13-7-3-4-8(13)12-10-6-5-9(11(7)12)14(10)2/h3-12H,1-2H3/t7-,8+,9+,10-,11?,12?.
What are the key properties of (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
(1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene has a molecular weight of 188.27 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8R)-11,12-dimethyl-11,12-diazatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is sourced from PubChem (CID 102382166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).