7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol

C9H9NO2 — CID 141078452

IUPAC7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol
SMILESC=CCc1c(O)cc2c(N)c1O2
InChIInChI=1S/C9H9NO2/c1-2-3-5-6(11)4-7-8(10)9(5)12-7/h2,4,11H,1,3,10H2
InChIKeyCPEGZWSIGQCJIK-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.81
Rot. Bonds2

About 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol

7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol (PubChem CID 141078452) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol.

Molecular Properties

Compound Name7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol
PubChem CID141078452
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol
SMILESC=CCc1c(O)cc2c(N)c1O2
InChIInChI=1S/C9H9NO2/c1-2-3-5-6(11)4-7-8(10)9(5)12-7/h2,4,11H,1,3,10H2
InChIKeyCPEGZWSIGQCJIK-UHFFFAOYSA-N
XLogP1.81
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol 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 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol?
The IUPAC name of 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol (CID 141078452) is 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol.
What is the SMILES notation for 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol?
The canonical SMILES for 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol is C=CCc1c(O)cc2c(N)c1O2.
What is the InChIKey of 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol?
The InChIKey is CPEGZWSIGQCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-3-5-6(11)4-7-8(10)9(5)12-7/h2,4,11H,1,3,10H2.
What are the key properties of 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol?
7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol has a molecular weight of 163.18 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-prop-2-enyl-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-trien-3-ol is sourced from PubChem (CID 141078452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).