2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

C10H13NO2 — CID 22673287

IUPAC2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)C(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO2/c1-6(2)9(12)11-8-4-3-7(5-8)10(11)13/h3-4,6-8H,5H2,1-2H3
InChIKeyWKEBXZCAMSSMGE-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.96
Rot. Bonds1

About 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 22673287) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID22673287
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)C(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO2/c1-6(2)9(12)11-8-4-3-7(5-8)10(11)13/h3-4,6-8H,5H2,1-2H3
InChIKeyWKEBXZCAMSSMGE-UHFFFAOYSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 22673287) is 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is CC(C)C(=O)N1C(=O)C2C=CC1C2.
What is the InChIKey of 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is WKEBXZCAMSSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6(2)9(12)11-8-4-3-7(5-8)10(11)13/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 22673287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).