3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride

C12H14Cl2N2 — CID 45262649

IUPAC3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride
SMILESCl.Clc1cccc(C2=CC3CCC(C2)N3)n1
InChIInChI=1S/C12H13ClN2.ClH/c13-12-3-1-2-11(15-12)8-6-9-4-5-10(7-8)14-9;/h1-3,6,9-10,14H,4-5,7H2;1H
InChIKeyHYFGEMQQFTXCOI-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.06
Rot. Bonds1

About 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride

3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride (PubChem CID 45262649) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride.

Molecular Properties

Compound Name3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride
PubChem CID45262649
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride
SMILESCl.Clc1cccc(C2=CC3CCC(C2)N3)n1
InChIInChI=1S/C12H13ClN2.ClH/c13-12-3-1-2-11(15-12)8-6-9-4-5-10(7-8)14-9;/h1-3,6,9-10,14H,4-5,7H2;1H
InChIKeyHYFGEMQQFTXCOI-UHFFFAOYSA-N
XLogP3.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.06
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

CID 9816611
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CID 4694339
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CID 44266835
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CID 11345889
CID 44415964
CID 44415964
CID 6604855
CID 6604855
CID 16227989
CID 16227989
CID 57400940
CID 57400940
CID 10313191
CID 10313191
CID 18449165
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CID 51358202
CID 51358202

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride?
The IUPAC name of 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride (CID 45262649) is 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride.
What is the SMILES notation for 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride?
The canonical SMILES for 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride is Cl.Clc1cccc(C2=CC3CCC(C2)N3)n1.
What is the InChIKey of 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride?
The InChIKey is HYFGEMQQFTXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.ClH/c13-12-3-1-2-11(15-12)8-6-9-4-5-10(7-8)14-9;/h1-3,6,9-10,14H,4-5,7H2;1H.
What are the key properties of 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride?
3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride has a molecular weight of 257.16 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene;hydrochloride is sourced from PubChem (CID 45262649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).