9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride

C12H16ClN — CID 3059576

IUPAC9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
SMILESCl.c1ccc2c(c1)C1CCCNC2C1
InChIInChI=1S/C12H15N.ClH/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;/h1-2,5-6,9,12-13H,3-4,7-8H2;1H
InChIKeyFHZJPYCXPONQRW-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.02
Rot. Bonds

About 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride

9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride (PubChem CID 3059576) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride.

Molecular Properties

Compound Name9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
PubChem CID3059576
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride
SMILESCl.c1ccc2c(c1)C1CCCNC2C1
InChIInChI=1S/C12H15N.ClH/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;/h1-2,5-6,9,12-13H,3-4,7-8H2;1H
InChIKeyFHZJPYCXPONQRW-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The IUPAC name of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride (CID 3059576) is 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride.
What is the SMILES notation for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The canonical SMILES for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride is Cl.c1ccc2c(c1)C1CCCNC2C1.
What is the InChIKey of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
The InChIKey is FHZJPYCXPONQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.ClH/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;/h1-2,5-6,9,12-13H,3-4,7-8H2;1H.
What are the key properties of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride?
9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;hydrochloride is sourced from PubChem (CID 3059576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).