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

C12H15NO3 — CID 57021562

IUPAC2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CN2CCOCC2)=CC1=O
InChIInChI=1S/C12H15NO3/c1-9-6-12(15)10(7-11(9)14)8-13-2-4-16-5-3-13/h6-7H,2-5,8H2,1H3
InChIKeyQCJHVACCEYRXIT-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.34
Rot. Bonds2

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

2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 57021562) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID57021562
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CN2CCOCC2)=CC1=O
InChIInChI=1S/C12H15NO3/c1-9-6-12(15)10(7-11(9)14)8-13-2-4-16-5-3-13/h6-7H,2-5,8H2,1H3
InChIKeyQCJHVACCEYRXIT-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.34
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-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione (CID 57021562) is 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CN2CCOCC2)=CC1=O.
What is the InChIKey of 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QCJHVACCEYRXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-6-12(15)10(7-11(9)14)8-13-2-4-16-5-3-13/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 221.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(morpholin-4-ylmethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 57021562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).