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

C12H11NO — CID 15856390

IUPAC2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1C2C=CC(C2)N1c1ccccc1
InChIInChI=1S/C12H11NO/c14-12-9-6-7-11(8-9)13(12)10-4-2-1-3-5-10/h1-7,9,11H,8H2
InChIKeyHVABBKHVIJTXEC-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.98
Rot. Bonds1

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

2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 15856390) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID15856390
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESO=C1C2C=CC(C2)N1c1ccccc1
InChIInChI=1S/C12H11NO/c14-12-9-6-7-11(8-9)13(12)10-4-2-1-3-5-10/h1-7,9,11H,8H2
InChIKeyHVABBKHVIJTXEC-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.98
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-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 15856390) is 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one is O=C1C2C=CC(C2)N1c1ccccc1.
What is the InChIKey of 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is HVABBKHVIJTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c14-12-9-6-7-11(8-9)13(12)10-4-2-1-3-5-10/h1-7,9,11H,8H2.
What are the key properties of 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 185.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 15856390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).