2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

C9H13NO — CID 12013025

IUPAC2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC(C)CN1C(=O)C2C=CC21
InChIInChI=1S/C9H13NO/c1-6(2)5-10-8-4-3-7(8)9(10)11/h3-4,6-8H,5H2,1-2H3
InChIKeyPEGKPXVCUUNENU-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.04
Rot. Bonds2

About 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 12013025) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID12013025
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCC(C)CN1C(=O)C2C=CC21
InChIInChI=1S/C9H13NO/c1-6(2)5-10-8-4-3-7(8)9(10)11/h3-4,6-8H,5H2,1-2H3
InChIKeyPEGKPXVCUUNENU-UHFFFAOYSA-N
XLogP1.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 12013025) is 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is CC(C)CN1C(=O)C2C=CC21.
What is the InChIKey of 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is PEGKPXVCUUNENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-6(2)5-10-8-4-3-7(8)9(10)11/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 12013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).