3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine

C10H11NO — CID 90780488

IUPAC3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine
SMILESC1=CC=CC(OC2CNC2)=CC=1
InChIInChI=1S/C10H11NO/c1-2-4-6-9(5-3-1)12-10-7-11-8-10/h1,3-6,10-11H,7-8H2
InChIKeyCYCXHROZXFERJL-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.14
Rot. Bonds2

About 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine

3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine (PubChem CID 90780488) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine.

Molecular Properties

Compound Name3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine
PubChem CID90780488
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine
SMILESC1=CC=CC(OC2CNC2)=CC=1
InChIInChI=1S/C10H11NO/c1-2-4-6-9(5-3-1)12-10-7-11-8-10/h1,3-6,10-11H,7-8H2
InChIKeyCYCXHROZXFERJL-UHFFFAOYSA-N
XLogP1.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine?
The IUPAC name of 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine (CID 90780488) is 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine.
What is the SMILES notation for 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine?
The canonical SMILES for 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine is C1=CC=CC(OC2CNC2)=CC=1.
What is the InChIKey of 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine?
The InChIKey is CYCXHROZXFERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-4-6-9(5-3-1)12-10-7-11-8-10/h1,3-6,10-11H,7-8H2.
What are the key properties of 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine?
3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine has a molecular weight of 161.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine is sourced from PubChem (CID 90780488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).