(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride

C11H16Cl2N2 — CID 66588873

IUPAC(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride
SMILESCN1CC[C@@H]2Cc3ccncc3[C@@H]21.Cl.Cl
InChIInChI=1S/C11H14N2.2ClH/c1-13-5-3-9-6-8-2-4-12-7-10(8)11(9)13;;/h2,4,7,9,11H,3,5-6H2,1H3;2*1H/t9-,11-;;/m1../s1
InChIKeyBXNYPRQVAXWITE-XFQLJVDGSA-N
MW247.17 g/mol
LogP2.47
Rot. Bonds

About (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride

(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride (PubChem CID 66588873) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride.

Molecular Properties

Compound Name(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride
PubChem CID66588873
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride
SMILESCN1CC[C@@H]2Cc3ccncc3[C@@H]21.Cl.Cl
InChIInChI=1S/C11H14N2.2ClH/c1-13-5-3-9-6-8-2-4-12-7-10(8)11(9)13;;/h2,4,7,9,11H,3,5-6H2,1H3;2*1H/t9-,11-;;/m1../s1
InChIKeyBXNYPRQVAXWITE-XFQLJVDGSA-N
XLogP2.47
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride?
The IUPAC name of (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride (CID 66588873) is (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride.
What is the SMILES notation for (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride?
The canonical SMILES for (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride is CN1CC[C@@H]2Cc3ccncc3[C@@H]21.Cl.Cl.
What is the InChIKey of (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride?
The InChIKey is BXNYPRQVAXWITE-XFQLJVDGSA-N. The full InChI is InChI=1S/C11H14N2.2ClH/c1-13-5-3-9-6-8-2-4-12-7-10(8)11(9)13;;/h2,4,7,9,11H,3,5-6H2,1H3;2*1H/t9-,11-;;/m1../s1.
What are the key properties of (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride?
(2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride has a molecular weight of 247.17 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3-methyl-3,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene;dihydrochloride is sourced from PubChem (CID 66588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).