4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one

C11H17NO — CID 129172247

IUPAC4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one
SMILESCCCN1C(=O)C(C)(C)C2(C)C=C12
InChIInChI=1S/C11H17NO/c1-5-6-12-8-7-11(8,4)10(2,3)9(12)13/h7H,5-6H2,1-4H3
InChIKeyRIRJRDMSERJFEJ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.17
Rot. Bonds2

About 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one

4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one (PubChem CID 129172247) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one.

Molecular Properties

Compound Name4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one
PubChem CID129172247
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one
SMILESCCCN1C(=O)C(C)(C)C2(C)C=C12
InChIInChI=1S/C11H17NO/c1-5-6-12-8-7-11(8,4)10(2,3)9(12)13/h7H,5-6H2,1-4H3
InChIKeyRIRJRDMSERJFEJ-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one?
The IUPAC name of 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one (CID 129172247) is 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one.
What is the SMILES notation for 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one?
The canonical SMILES for 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one is CCCN1C(=O)C(C)(C)C2(C)C=C12.
What is the InChIKey of 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one?
The InChIKey is RIRJRDMSERJFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-6-12-8-7-11(8,4)10(2,3)9(12)13/h7H,5-6H2,1-4H3.
What are the key properties of 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one?
4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one has a molecular weight of 179.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2-propyl-2-azabicyclo[3.1.0]hex-1(6)-en-3-one is sourced from PubChem (CID 129172247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).