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

C11H14ClN3 — CID 44590009

IUPAC3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(c1ccc(Cl)nc1)C2
InChIInChI=1S/C11H14ClN3/c1-14-9-4-10(14)7-15(6-9)8-2-3-11(12)13-5-8/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyADHHRRUNCOLIPU-UHFFFAOYSA-N
MW223.71 g/mol
LogP1.63
Rot. Bonds1

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

3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 44590009) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID44590009
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(c1ccc(Cl)nc1)C2
InChIInChI=1S/C11H14ClN3/c1-14-9-4-10(14)7-15(6-9)8-2-3-11(12)13-5-8/h2-3,5,9-10H,4,6-7H2,1H3
InChIKeyADHHRRUNCOLIPU-UHFFFAOYSA-N
XLogP1.63
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 44590009) is 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1C2CC1CN(c1ccc(Cl)nc1)C2.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ADHHRRUNCOLIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3/c1-14-9-4-10(14)7-15(6-9)8-2-3-11(12)13-5-8/h2-3,5,9-10H,4,6-7H2,1H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane?
3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 223.71 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 44590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).