1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C14H19ClN2 — CID 65319793

IUPAC1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESClCc1cccnc1N1CCCC2CCCC21
InChIInChI=1S/C14H19ClN2/c15-10-12-5-2-8-16-14(12)17-9-3-6-11-4-1-7-13(11)17/h2,5,8,11,13H,1,3-4,6-7,9-10H2
InChIKeyAUBOFMNUHUBJBL-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.59
Rot. Bonds2

About 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 65319793) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID65319793
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESClCc1cccnc1N1CCCC2CCCC21
InChIInChI=1S/C14H19ClN2/c15-10-12-5-2-8-16-14(12)17-9-3-6-11-4-1-7-13(11)17/h2,5,8,11,13H,1,3-4,6-7,9-10H2
InChIKeyAUBOFMNUHUBJBL-UHFFFAOYSA-N
XLogP3.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 65319793) is 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is ClCc1cccnc1N1CCCC2CCCC21.
What is the InChIKey of 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is AUBOFMNUHUBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-10-12-5-2-8-16-14(12)17-9-3-6-11-4-1-7-13(11)17/h2,5,8,11,13H,1,3-4,6-7,9-10H2.
What are the key properties of 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 250.77 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 65319793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).