(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

C11H17NO2 — CID 102448109

IUPAC(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCCCC/C=C1\[C@@H]2CCOC(=O)N12
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-6-9-10-7-8-14-11(13)12(9)10/h6,10H,2-5,7-8H2,1H3/b9-6+/t10-,12?/m0/s1
InChIKeyFDZACAUUUVBWOR-CNVHZQPBSA-N
MW195.26 g/mol
LogP2.68
Rot. Bonds4

About (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one

(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (PubChem CID 102448109) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
PubChem CID102448109
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCCCCC/C=C1\[C@@H]2CCOC(=O)N12
InChIInChI=1S/C11H17NO2/c1-2-3-4-5-6-9-10-7-8-14-11(13)12(9)10/h6,10H,2-5,7-8H2,1H3/b9-6+/t10-,12?/m0/s1
InChIKeyFDZACAUUUVBWOR-CNVHZQPBSA-N
XLogP2.68
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (CID 102448109) is (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is CCCCC/C=C1\[C@@H]2CCOC(=O)N12.
What is the InChIKey of (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is FDZACAUUUVBWOR-CNVHZQPBSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-5-6-9-10-7-8-14-11(13)12(9)10/h6,10H,2-5,7-8H2,1H3/b9-6+/t10-,12?/m0/s1.
What are the key properties of (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 195.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102448109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).