3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C16H18ClN3 — CID 18519916

IUPAC3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C16H18ClN3/c1-2-5-20-14-3-4-15(20)8-16(7-14,11-18)12-6-13(17)10-19-9-12/h2,6,9-10,14-15H,1,3-5,7-8H2
InChIKeyZTWLMARPZAUVNB-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.31
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519916) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519916
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2
InChIInChI=1S/C16H18ClN3/c1-2-5-20-14-3-4-15(20)8-16(7-14,11-18)12-6-13(17)10-19-9-12/h2,6,9-10,14-15H,1,3-5,7-8H2
InChIKeyZTWLMARPZAUVNB-UHFFFAOYSA-N
XLogP3.31
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519916) is 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is C=CCN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is ZTWLMARPZAUVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-2-5-20-14-3-4-15(20)8-16(7-14,11-18)12-6-13(17)10-19-9-12/h2,6,9-10,14-15H,1,3-5,7-8H2.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).