5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C11H13ClN2 — CID 75582810

IUPAC5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(n1)CC1CNCC2C1
InChIInChI=1S/C11H13ClN2/c12-11-2-1-9-8-3-7(5-13-6-8)4-10(9)14-11/h1-2,7-8,13H,3-6H2
InChIKeyFEOISNNNAYEFKH-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.98
Rot. Bonds

About 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 75582810) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID75582810
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(n1)CC1CNCC2C1
InChIInChI=1S/C11H13ClN2/c12-11-2-1-9-8-3-7(5-13-6-8)4-10(9)14-11/h1-2,7-8,13H,3-6H2
InChIKeyFEOISNNNAYEFKH-UHFFFAOYSA-N
XLogP1.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 75582810) is 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(n1)CC1CNCC2C1.
What is the InChIKey of 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is FEOISNNNAYEFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-11-2-1-9-8-3-7(5-13-6-8)4-10(9)14-11/h1-2,7-8,13H,3-6H2.
What are the key properties of 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 208.69 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 75582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).