(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C11H13ClN2 — CID 50924071

IUPAC(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(n1)C[C@@H]1CNC[C@H]2C1
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/t7-,8-/m1/s1
InChIKeyFEOISNNNAYEFKH-HTQZYQBOSA-N
MW208.69 g/mol
LogP1.98
Rot. Bonds

About (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 50924071) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID50924071
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(n1)C[C@@H]1CNC[C@H]2C1
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/t7-,8-/m1/s1
InChIKeyFEOISNNNAYEFKH-HTQZYQBOSA-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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Related Compounds

5-methyl-4,6,11-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 84662219
(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 15953502
(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
CID 135056683
11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol;hydrochloride
CID 18415758
5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 83680077
11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10219748
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
(1S,8R)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 11232816
5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
CID 18415731
(2S)-2-(2,6-dichloro-3-pyridinyl)piperazine
CID 131093662
(1R)-5-methyl-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
CID 11275735
2-chloro-5,6,7,8-tetrahydroquinolin-5-amine
CID 129079478

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 50924071) is (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(n1)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is FEOISNNNAYEFKH-HTQZYQBOSA-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/t7-,8-/m1/s1.
What are the key properties of (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9R)-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 (1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 50924071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).