7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

C9H13NO2 — CID 123832254

IUPAC7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCC(C)=C1C2CCOC(=O)N12
InChIInChI=1S/C9H13NO2/c1-3-6(2)8-7-4-5-12-9(11)10(7)8/h7H,3-5H2,1-2H3
InChIKeyGFALKVXXUCAHJF-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.89
Rot. Bonds1

About 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (PubChem CID 123832254) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
PubChem CID123832254
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCC(C)=C1C2CCOC(=O)N12
InChIInChI=1S/C9H13NO2/c1-3-6(2)8-7-4-5-12-9(11)10(7)8/h7H,3-5H2,1-2H3
InChIKeyGFALKVXXUCAHJF-UHFFFAOYSA-N
XLogP1.89
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (CID 123832254) is 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is CCC(C)=C1C2CCOC(=O)N12.
What is the InChIKey of 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is GFALKVXXUCAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-6(2)8-7-4-5-12-9(11)10(7)8/h7H,3-5H2,1-2H3.
What are the key properties of 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-ylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 123832254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).