5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C11H13ClN2 — CID 75582871

IUPAC5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESClc1cc2c(cn1)C1CNCC(C2)C1
InChIInChI=1S/C11H13ClN2/c12-11-3-8-1-7-2-9(5-13-4-7)10(8)6-14-11/h3,6-7,9,13H,1-2,4-5H2
InChIKeyJKJZPYHBDCLWAB-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.98
Rot. Bonds

About 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene

5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 75582871) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID75582871
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESClc1cc2c(cn1)C1CNCC(C2)C1
InChIInChI=1S/C11H13ClN2/c12-11-3-8-1-7-2-9(5-13-4-7)10(8)6-14-11/h3,6-7,9,13H,1-2,4-5H2
InChIKeyJKJZPYHBDCLWAB-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-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 75582871) is 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene is Clc1cc2c(cn1)C1CNCC(C2)C1.
What is the InChIKey of 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is JKJZPYHBDCLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-11-3-8-1-7-2-9(5-13-4-7)10(8)6-14-11/h3,6-7,9,13H,1-2,4-5H2.
What are the key properties of 5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
5-chloro-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-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-4,11-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 75582871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).