2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione

C14H19NO2 — CID 172640261

IUPAC2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCC(C)CC2)=CC1=O
InChIInChI=1S/C14H19NO2/c1-9-4-6-15(7-5-9)12-8-13(16)10(2)11(3)14(12)17/h8-9H,4-7H2,1-3H3
InChIKeyREFPGWUPJXDOEF-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.09
Rot. Bonds1

About 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 172640261) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID172640261
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCC(C)CC2)=CC1=O
InChIInChI=1S/C14H19NO2/c1-9-4-6-15(7-5-9)12-8-13(16)10(2)11(3)14(12)17/h8-9H,4-7H2,1-3H3
InChIKeyREFPGWUPJXDOEF-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 172640261) is 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CCC(C)CC2)=CC1=O.
What is the InChIKey of 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is REFPGWUPJXDOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-4-6-15(7-5-9)12-8-13(16)10(2)11(3)14(12)17/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 233.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(4-methylpiperidin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 172640261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).