2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

C12H15NO3 — CID 2308263

IUPAC2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCOCC2)=CC1=O
InChIInChI=1S/C12H15NO3/c1-8-9(2)12(15)10(7-11(8)14)13-3-5-16-6-4-13/h7H,3-6H2,1-2H3
InChIKeyRHNBLPLXJVTVBI-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.69
Rot. Bonds1

About 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2308263) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID2308263
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCOCC2)=CC1=O
InChIInChI=1S/C12H15NO3/c1-8-9(2)12(15)10(7-11(8)14)13-3-5-16-6-4-13/h7H,3-6H2,1-2H3
InChIKeyRHNBLPLXJVTVBI-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.69
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-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione (CID 2308263) is 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CCOCC2)=CC1=O.
What is the InChIKey of 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RHNBLPLXJVTVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-9(2)12(15)10(7-11(8)14)13-3-5-16-6-4-13/h7H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 221.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-morpholin-4-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2308263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).