7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C10H17NO — CID 169044766

IUPAC7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)C1=CC2COCC(C1)N2
InChIInChI=1S/C10H17NO/c1-7(2)8-3-9-5-12-6-10(4-8)11-9/h3,7,9-11H,4-6H2,1-2H3
InChIKeyBLBYJCHZGWLXDA-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.33
Rot. Bonds1

About 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 169044766) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID169044766
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)C1=CC2COCC(C1)N2
InChIInChI=1S/C10H17NO/c1-7(2)8-3-9-5-12-6-10(4-8)11-9/h3,7,9-11H,4-6H2,1-2H3
InChIKeyBLBYJCHZGWLXDA-UHFFFAOYSA-N
XLogP1.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.33
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 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 169044766) is 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CC(C)C1=CC2COCC(C1)N2.
What is the InChIKey of 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is BLBYJCHZGWLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)8-3-9-5-12-6-10(4-8)11-9/h3,7,9-11H,4-6H2,1-2H3.
What are the key properties of 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 167.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 169044766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).