2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone

C10H16N4O2 — CID 121202268

IUPAC2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCCOC1C2CC1CN(C(=O)CN=[N+]=[N-])C2
InChIInChI=1S/C10H16N4O2/c1-2-16-10-7-3-8(10)6-14(5-7)9(15)4-12-13-11/h7-8,10H,2-6H2,1H3
InChIKeyAIJCMVPREJIIOE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.18
Rot. Bonds4

About 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone

2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone (PubChem CID 121202268) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone.

Molecular Properties

Compound Name2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
PubChem CID121202268
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCCOC1C2CC1CN(C(=O)CN=[N+]=[N-])C2
InChIInChI=1S/C10H16N4O2/c1-2-16-10-7-3-8(10)6-14(5-7)9(15)4-12-13-11/h7-8,10H,2-6H2,1H3
InChIKeyAIJCMVPREJIIOE-UHFFFAOYSA-N
XLogP1.18
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The IUPAC name of 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone (CID 121202268) is 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone.
What is the SMILES notation for 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The canonical SMILES for 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone is CCOC1C2CC1CN(C(=O)CN=[N+]=[N-])C2.
What is the InChIKey of 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
The InChIKey is AIJCMVPREJIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-2-16-10-7-3-8(10)6-14(5-7)9(15)4-12-13-11/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone?
2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone has a molecular weight of 224.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)ethanone is sourced from PubChem (CID 121202268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).