1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

C11H13NO — CID 90471187

IUPAC1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
SMILESC=C=C1C[C@@H]2CC[C@H]1N2C(=O)C=C
InChIInChI=1S/C11H13NO/c1-3-8-7-9-5-6-10(8)12(9)11(13)4-2/h4,9-10H,1-2,5-7H2/t9-,10+/m0/s1
InChIKeyQRRXPLKUHPCEDM-VHSXEESVSA-N
MW175.23 g/mol
LogP1.65
Rot. Bonds1

About 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (PubChem CID 90471187) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
PubChem CID90471187
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
SMILESC=C=C1C[C@@H]2CC[C@H]1N2C(=O)C=C
InChIInChI=1S/C11H13NO/c1-3-8-7-9-5-6-10(8)12(9)11(13)4-2/h4,9-10H,1-2,5-7H2/t9-,10+/m0/s1
InChIKeyQRRXPLKUHPCEDM-VHSXEESVSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-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 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (CID 90471187) is 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is C=C=C1C[C@@H]2CC[C@H]1N2C(=O)C=C.
What is the InChIKey of 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
The InChIKey is QRRXPLKUHPCEDM-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-8-7-9-5-6-10(8)12(9)11(13)4-2/h4,9-10H,1-2,5-7H2/t9-,10+/m0/s1.
What are the key properties of 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?
1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 90471187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).