2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one

C11H13NO2 — CID 121216257

IUPAC2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCOCC1
InChIInChI=1S/C11H13NO2/c13-11-5-3-1-2-4-10(11)12-6-8-14-9-7-12/h1-5H,6-9H2
InChIKeyHTAHZPSXZRHUHD-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.88
Rot. Bonds1

About 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one

2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 121216257) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one
PubChem CID121216257
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCOCC1
InChIInChI=1S/C11H13NO2/c13-11-5-3-1-2-4-10(11)12-6-8-14-9-7-12/h1-5H,6-9H2
InChIKeyHTAHZPSXZRHUHD-UHFFFAOYSA-N
XLogP0.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one (CID 121216257) is 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is HTAHZPSXZRHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11-5-3-1-2-4-10(11)12-6-8-14-9-7-12/h1-5H,6-9H2.
What are the key properties of 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one?
2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 191.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 121216257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).