2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one

C12H15NO3 — CID 45276452

IUPAC2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(CN2CCOCC2)c1O
InChIInChI=1S/C12H15NO3/c14-11-4-2-1-3-10(12(11)15)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKeyWINAKCAPJUUFGZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.58
Rot. Bonds2

About 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 45276452) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one
PubChem CID45276452
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(CN2CCOCC2)c1O
InChIInChI=1S/C12H15NO3/c14-11-4-2-1-3-10(12(11)15)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKeyWINAKCAPJUUFGZ-UHFFFAOYSA-N
XLogP0.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one (CID 45276452) is 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one is O=c1ccccc(CN2CCOCC2)c1O.
What is the InChIKey of 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is WINAKCAPJUUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11-4-2-1-3-10(12(11)15)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15).
What are the key properties of 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 221.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 45276452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).