3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione

C14H18N2O4 — CID 69220456

IUPAC3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(N2CCOCC2)=C(N2CCOCC2)C1=O
InChIInChI=1S/C14H18N2O4/c17-12-2-1-11(15-3-7-19-8-4-15)13(14(12)18)16-5-9-20-10-6-16/h1-2H,3-10H2
InChIKeyDCKAOYFYKREPGI-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.43
Rot. Bonds2

About 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione

3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 69220456) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID69220456
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(N2CCOCC2)=C(N2CCOCC2)C1=O
InChIInChI=1S/C14H18N2O4/c17-12-2-1-11(15-3-7-19-8-4-15)13(14(12)18)16-5-9-20-10-6-16/h1-2H,3-10H2
InChIKeyDCKAOYFYKREPGI-UHFFFAOYSA-N
XLogP-0.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione (CID 69220456) is 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione is O=C1C=CC(N2CCOCC2)=C(N2CCOCC2)C1=O.
What is the InChIKey of 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is DCKAOYFYKREPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12-2-1-11(15-3-7-19-8-4-15)13(14(12)18)16-5-9-20-10-6-16/h1-2H,3-10H2.
What are the key properties of 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione?
3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 278.31 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimorpholin-4-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 69220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).