3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

C10H12ClN3 — CID 44589967

IUPAC3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(N2CC3CC(C2)N3)cn1
InChIInChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
InChIKeyFEXJEKNXTSHUSJ-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.29
Rot. Bonds1

About 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane

3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 44589967) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID44589967
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESClc1ccc(N2CC3CC(C2)N3)cn1
InChIInChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
InChIKeyFEXJEKNXTSHUSJ-UHFFFAOYSA-N
XLogP1.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-3-pyridylamine
CID 80528
5-Amino-2-chloropyridine
CID 79305
1-(Pyridin-3-yl)piperazine
CID 437234
1-(5-Chloropyridin-3-yl)piperazine
CID 10559857
1-(3-Chloropyridin-4-yl)piperazine
CID 11651319
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9813803
2-(5,6-Dichloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 9816268
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9834452
(1S,6R)-8-(6-chloro-5-methyl-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9834620
(1R,6S)-8-pyridin-3-yl-3,8-diaza-bicyclo[4.2.0]octane
CID 9855694
(1S,6R)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9856458
(1R,6S)-8-(6-chloro-pyridin-3-yl)-3,8-diaza-bicyclo[4.2.0]octane
CID 9899354

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane (CID 44589967) is 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is Clc1ccc(N2CC3CC(C2)N3)cn1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is FEXJEKNXTSHUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2.
What are the key properties of 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane?
3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 209.68 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 44589967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).