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

C11H13NO — CID 102353971

IUPAC2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=CC(=C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H13NO/c1-3-8(2)7-12-10-5-4-9(6-10)11(12)13/h3-5,9-10H,1-2,6-7H2
InChIKeyXMTUPKXWFJHXKQ-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.52
Rot. Bonds3

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

2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 102353971) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID102353971
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESC=CC(=C)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C11H13NO/c1-3-8(2)7-12-10-5-4-9(6-10)11(12)13/h3-5,9-10H,1-2,6-7H2
InChIKeyXMTUPKXWFJHXKQ-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 102353971) is 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is C=CC(=C)CN1C(=O)C2C=CC1C2.
What is the InChIKey of 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is XMTUPKXWFJHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-8(2)7-12-10-5-4-9(6-10)11(12)13/h3-5,9-10H,1-2,6-7H2.
What are the key properties of 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 175.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebut-3-enyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 102353971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).