3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

C11H12N2O2 — CID 84777806

IUPAC3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESNc1cccc(N2CC3CC(O3)C2=O)c1
InChIInChI=1S/C11H12N2O2/c12-7-2-1-3-8(4-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6,12H2
InChIKeyOKHAKWSVZQWRMS-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.77
Rot. Bonds1

About 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84777806) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84777806
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESNc1cccc(N2CC3CC(O3)C2=O)c1
InChIInChI=1S/C11H12N2O2/c12-7-2-1-3-8(4-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6,12H2
InChIKeyOKHAKWSVZQWRMS-UHFFFAOYSA-N
XLogP0.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84777806) is 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is Nc1cccc(N2CC3CC(O3)C2=O)c1.
What is the InChIKey of 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is OKHAKWSVZQWRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-2-1-3-8(4-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6,12H2.
What are the key properties of 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 204.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84777806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).