3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione

C13H19NO3 — CID 174853513

IUPAC3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O.CC1COCC(C)N1
InChIInChI=1S/C7H6O2.C6H13NO/c1-5-4-6(8)2-3-7(5)9;1-5-3-8-4-6(2)7-5/h2-4H,1H3;5-7H,3-4H2,1-2H3
InChIKeyUUZYLRPFKYJBGB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.02
Rot. Bonds

About 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione

3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 174853513) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID174853513
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O.CC1COCC(C)N1
InChIInChI=1S/C7H6O2.C6H13NO/c1-5-4-6(8)2-3-7(5)9;1-5-3-8-4-6(2)7-5/h2-4H,1H3;5-7H,3-4H2,1-2H3
InChIKeyUUZYLRPFKYJBGB-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
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 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione (CID 174853513) is 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=CC1=O.CC1COCC(C)N1.
What is the InChIKey of 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UUZYLRPFKYJBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13NO/c1-5-4-6(8)2-3-7(5)9;1-5-3-8-4-6(2)7-5/h2-4H,1H3;5-7H,3-4H2,1-2H3.
What are the key properties of 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione?
3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 237.30 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174853513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).