5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane

C8H12ClNO — CID 131240660

IUPAC5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESCl/C=C/CN1CCOC2CC21
InChIInChI=1S/C8H12ClNO/c9-2-1-3-10-4-5-11-8-6-7(8)10/h1-2,7-8H,3-6H2/b2-1+
InChIKeyXIJFLXVNDOSBGV-OWOJBTEDSA-N
MW173.64 g/mol
LogP1.21
Rot. Bonds2

About 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane

5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane (PubChem CID 131240660) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane
PubChem CID131240660
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESCl/C=C/CN1CCOC2CC21
InChIInChI=1S/C8H12ClNO/c9-2-1-3-10-4-5-11-8-6-7(8)10/h1-2,7-8H,3-6H2/b2-1+
InChIKeyXIJFLXVNDOSBGV-OWOJBTEDSA-N
XLogP1.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-But-3-enyl-2-oxa-5-azabicyclo[4.1.0]heptane
CID 126995064
5-(2-Chloroprop-2-enyl)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 130652529
5-Prop-2-enyl-2-oxa-5-azabicyclo[4.1.0]heptane
CID 131084549
4-[(E)-3-chloroprop-2-enyl]-2,3-dimethylmorpholine
CID 131232115

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane?
The IUPAC name of 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane (CID 131240660) is 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane?
The canonical SMILES for 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane is Cl/C=C/CN1CCOC2CC21.
What is the InChIKey of 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane?
The InChIKey is XIJFLXVNDOSBGV-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12ClNO/c9-2-1-3-10-4-5-11-8-6-7(8)10/h1-2,7-8H,3-6H2/b2-1+.
What are the key properties of 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane?
5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane has a molecular weight of 173.64 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-chloroprop-2-enyl]-2-oxa-5-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 131240660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).