2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane

C10H16ClN — CID 77051238

IUPAC2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane
SMILESClCC=CCN1CC2CCC1C2
InChIInChI=1S/C10H16ClN/c11-5-1-2-6-12-8-9-3-4-10(12)7-9/h1-2,9-10H,3-8H2
InChIKeyOWAQUKOAEFQTMR-UHFFFAOYSA-N
MW185.70 g/mol
LogP2.27
Rot. Bonds3

About 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane

2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 77051238) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane
PubChem CID77051238
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane
SMILESClCC=CCN1CC2CCC1C2
InChIInChI=1S/C10H16ClN/c11-5-1-2-6-12-8-9-3-4-10(12)7-9/h1-2,9-10H,3-8H2
InChIKeyOWAQUKOAEFQTMR-UHFFFAOYSA-N
XLogP2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane (CID 77051238) is 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane is ClCC=CCN1CC2CCC1C2.
What is the InChIKey of 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is OWAQUKOAEFQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c11-5-1-2-6-12-8-9-3-4-10(12)7-9/h1-2,9-10H,3-8H2.
What are the key properties of 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane?
2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 185.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 77051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).