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

C13H17NO3 — CID 66583941

IUPAC3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C13H17NO3/c1-9-7-12(15)11(10(2)13(9)16)8-14-3-5-17-6-4-14/h7H,3-6,8H2,1-2H3
InChIKeyPJJUXCJQJVJKDY-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.73
Rot. Bonds2

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

3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 66583941) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID66583941
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C13H17NO3/c1-9-7-12(15)11(10(2)13(9)16)8-14-3-5-17-6-4-14/h7H,3-6,8H2,1-2H3
InChIKeyPJJUXCJQJVJKDY-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.73
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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Related Compounds

3,5-Dimethyl-2-morpholinocyclohexa-2,5-diene-1,4-dione
CID 129708082
4-Methyl-5-morpholinopent-3-en-2-one
CID 129771446
5-Methyl-1-morpholino-4-hexen-3-one hydrochloride
CID 3028622
2-(Morpholin-4-ylmethyl)cyclohex-2-en-1-one
CID 12487599
(E)-6-morpholin-4-ylhex-4-en-3-one
CID 14765507
(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 14765509
(2E,6E,10E,14E)-2,6,10,14-tetramethyl-1-morpholin-4-ylnonadeca-2,6,10,14-tetraene-1,18-dione
CID 15069710
2,3,5-Trimethyl-6-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 20537745
2-Ethyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 21643426
2,6,10,14-Tetramethyl-1-morpholin-4-ylnonadeca-2,6,10,14-tetraene-1,18-dione
CID 54286178
2-Methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 57021562
4,4-Dimethyl-6-methylidene-5-morpholin-4-ylcyclohex-2-en-1-one
CID 57047012

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (CID 66583941) is 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CN2CCOCC2)=C(C)C1=O.
What is the InChIKey of 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PJJUXCJQJVJKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-12(15)11(10(2)13(9)16)8-14-3-5-17-6-4-14/h7H,3-6,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66583941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).