5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C12H19NO — CID 74078466

IUPAC5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCC1=NOC2C3CCC(C3)C12
InChIInChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3
InChIKeyFDRVBFNMICKGSZ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.98
Rot. Bonds3

About 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 74078466) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID74078466
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCC1=NOC2C3CCC(C3)C12
InChIInChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3
InChIKeyFDRVBFNMICKGSZ-UHFFFAOYSA-N
XLogP2.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 74078466) is 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is CCCCC1=NOC2C3CCC(C3)C12.
What is the InChIKey of 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is FDRVBFNMICKGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3.
What are the key properties of 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 193.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 74078466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).