5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one

C13H17NO2 — CID 154988776

IUPAC5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESC=CCN1C(=O)C2C3C=CC(CC3)C2C1O
InChIInChI=1S/C13H17NO2/c1-2-7-14-12(15)10-8-3-4-9(6-5-8)11(10)13(14)16/h2-4,8-12,15H,1,5-7H2
InChIKeyOVFIWYFCFIKTLK-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.16
Rot. Bonds2

About 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one

5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one (PubChem CID 154988776) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
PubChem CID154988776
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
SMILESC=CCN1C(=O)C2C3C=CC(CC3)C2C1O
InChIInChI=1S/C13H17NO2/c1-2-7-14-12(15)10-8-3-4-9(6-5-8)11(10)13(14)16/h2-4,8-12,15H,1,5-7H2
InChIKeyOVFIWYFCFIKTLK-UHFFFAOYSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
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 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The IUPAC name of 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one (CID 154988776) is 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one.
What is the SMILES notation for 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The canonical SMILES for 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one is C=CCN1C(=O)C2C3C=CC(CC3)C2C1O.
What is the InChIKey of 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
The InChIKey is OVFIWYFCFIKTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-7-14-12(15)10-8-3-4-9(6-5-8)11(10)13(14)16/h2-4,8-12,15H,1,5-7H2.
What are the key properties of 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one?
5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one has a molecular weight of 219.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one is sourced from PubChem (CID 154988776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).