2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane

C9H14ClN — CID 131241224

IUPAC2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane
SMILESCl/C=C/CN1CC2CCC1C2
InChIInChI=1S/C9H14ClN/c10-4-1-5-11-7-8-2-3-9(11)6-8/h1,4,8-9H,2-3,5-7H2/b4-1+
InChIKeyVPEWJAMJGVFCGC-DAFODLJHSA-N
MW171.67 g/mol
LogP2.22
Rot. Bonds2

About 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane

2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 131241224) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane
PubChem CID131241224
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane
SMILESCl/C=C/CN1CC2CCC1C2
InChIInChI=1S/C9H14ClN/c10-4-1-5-11-7-8-2-3-9(11)6-8/h1,4,8-9H,2-3,5-7H2/b4-1+
InChIKeyVPEWJAMJGVFCGC-DAFODLJHSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane (CID 131241224) is 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane is Cl/C=C/CN1CC2CCC1C2.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is VPEWJAMJGVFCGC-DAFODLJHSA-N. The full InChI is InChI=1S/C9H14ClN/c10-4-1-5-11-7-8-2-3-9(11)6-8/h1,4,8-9H,2-3,5-7H2/b4-1+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane?
2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 171.67 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 131241224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).