2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C10H13NO2 — CID 22673285

IUPAC2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO2/c1-2-3-9(12)11-8-5-4-7(6-8)10(11)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyHKLFZRGYKCMNPX-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.10
Rot. Bonds2

About 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one

2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 22673285) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID22673285
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCCCC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO2/c1-2-3-9(12)11-8-5-4-7(6-8)10(11)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyHKLFZRGYKCMNPX-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.10
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-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 22673285) is 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CCCC(=O)N1C(=O)C2C=CC1C2.
What is the InChIKey of 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is HKLFZRGYKCMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-9(12)11-8-5-4-7(6-8)10(11)13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 179.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 22673285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).