2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione

C14H19NO3 — CID 20537745

IUPAC2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C14H19NO3/c1-9-10(2)14(17)12(11(3)13(9)16)8-15-4-6-18-7-5-15/h4-8H2,1-3H3
InChIKeyBUJVJDHSUWACDX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds2

About 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 20537745) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID20537745
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C14H19NO3/c1-9-10(2)14(17)12(11(3)13(9)16)8-15-4-6-18-7-5-15/h4-8H2,1-3H3
InChIKeyBUJVJDHSUWACDX-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (CID 20537745) is 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CN2CCOCC2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BUJVJDHSUWACDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-10(2)14(17)12(11(3)13(9)16)8-15-4-6-18-7-5-15/h4-8H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 249.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20537745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).