7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one

C9H13NO — CID 45088309

IUPAC7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one
SMILESC=CCN1C2CCCC(=O)C21
InChIInChI=1S/C9H13NO/c1-2-6-10-7-4-3-5-8(11)9(7)10/h2,7,9H,1,3-6H2
InChIKeyQLYUQKREBHIHSX-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.98
Rot. Bonds2

About 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one

7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one (PubChem CID 45088309) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one
PubChem CID45088309
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one
SMILESC=CCN1C2CCCC(=O)C21
InChIInChI=1S/C9H13NO/c1-2-6-10-7-4-3-5-8(11)9(7)10/h2,7,9H,1,3-6H2
InChIKeyQLYUQKREBHIHSX-UHFFFAOYSA-N
XLogP0.98
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one (CID 45088309) is 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one is C=CCN1C2CCCC(=O)C21.
What is the InChIKey of 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is QLYUQKREBHIHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-6-10-7-4-3-5-8(11)9(7)10/h2,7,9H,1,3-6H2.
What are the key properties of 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one?
7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 151.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-enyl-7-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 45088309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).