2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

C14H19NO3 — CID 2315667

IUPAC2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O
InChIInChI=1S/C14H19NO3/c1-14(2,3)10-8-13(17)11(9-12(10)16)15-4-6-18-7-5-15/h8-9H,4-7H2,1-3H3
InChIKeySFEPEOVLZPVFHT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.33
Rot. Bonds1

About 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2315667) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID2315667
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O
InChIInChI=1S/C14H19NO3/c1-14(2,3)10-8-13(17)11(9-12(10)16)15-4-6-18-7-5-15/h8-9H,4-7H2,1-3H3
InChIKeySFEPEOVLZPVFHT-UHFFFAOYSA-N
XLogP1.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.33
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

5,5-Dimethyl-3-morpholino-2-cyclohexen-1-one
CID 725658
2,3-Dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
CID 2308263
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(4-morpholinyl)-
CID 610024
3,5-Dimethyl-2-morpholinocyclohexa-2,5-diene-1,4-dione
CID 129708082
2-[Bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 2337657
5,5-Dimethyl-2-(morpholin-4-yl)cyclohex-2-en-1-one
CID 71345829
4,4-Dimethyl-2-morpholin-4-ylcyclohex-2-en-1-one
CID 57048212
4,4-Dimethyl-6-methylidene-3-morpholin-4-ylcyclohex-2-en-1-one
CID 57099079
4,4-Dimethyl-6-morpholin-4-ylcyclohex-2-en-1-one
CID 57159889
4,4-Dimethyl-6-methylidene-2-morpholin-4-ylcyclohex-2-en-1-one
CID 57185523
4,4-Dimethyl-3-morpholin-4-ylcyclohex-2-en-1-one
CID 57223661
(6S)-6-methyl-2-morpholin-4-yl-6-prop-2-enylcyclohex-2-en-1-one
CID 118014762

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (CID 2315667) is 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SFEPEOVLZPVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)10-8-13(17)11(9-12(10)16)15-4-6-18-7-5-15/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 249.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2315667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).