1-azabicyclo[3.3.1]non-3-en-3-yl formate

C9H13NO2 — CID 88631727

IUPAC1-azabicyclo[3.3.1]non-3-en-3-yl formate
SMILESO=COC1=CC2CCCN(C1)C2
InChIInChI=1S/C9H13NO2/c11-7-12-9-4-8-2-1-3-10(5-8)6-9/h4,7-8H,1-3,5-6H2
InChIKeyCJFJAHVXMFJLOI-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.77
Rot. Bonds2

About 1-azabicyclo[3.3.1]non-3-en-3-yl formate

1-azabicyclo[3.3.1]non-3-en-3-yl formate (PubChem CID 88631727) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-azabicyclo[3.3.1]non-3-en-3-yl formate.

Molecular Properties

Compound Name1-azabicyclo[3.3.1]non-3-en-3-yl formate
PubChem CID88631727
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-azabicyclo[3.3.1]non-3-en-3-yl formate
SMILESO=COC1=CC2CCCN(C1)C2
InChIInChI=1S/C9H13NO2/c11-7-12-9-4-8-2-1-3-10(5-8)6-9/h4,7-8H,1-3,5-6H2
InChIKeyCJFJAHVXMFJLOI-UHFFFAOYSA-N
XLogP0.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.3.1]non-3-en-3-yl formate?
The IUPAC name of 1-azabicyclo[3.3.1]non-3-en-3-yl formate (CID 88631727) is 1-azabicyclo[3.3.1]non-3-en-3-yl formate.
What is the SMILES notation for 1-azabicyclo[3.3.1]non-3-en-3-yl formate?
The canonical SMILES for 1-azabicyclo[3.3.1]non-3-en-3-yl formate is O=COC1=CC2CCCN(C1)C2.
What is the InChIKey of 1-azabicyclo[3.3.1]non-3-en-3-yl formate?
The InChIKey is CJFJAHVXMFJLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-7-12-9-4-8-2-1-3-10(5-8)6-9/h4,7-8H,1-3,5-6H2.
What are the key properties of 1-azabicyclo[3.3.1]non-3-en-3-yl formate?
1-azabicyclo[3.3.1]non-3-en-3-yl formate has a molecular weight of 167.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.3.1]non-3-en-3-yl formate is sourced from PubChem (CID 88631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).