2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione

C16H17NO2 — CID 14277765

IUPAC2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C16H17NO2/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13/h5-8,11H,1-4H3
InChIKeyPBWLXDGSIPDOLK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.99
Rot. Bonds2

About 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14277765) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14277765
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C16H17NO2/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13/h5-8,11H,1-4H3
InChIKeyPBWLXDGSIPDOLK-UHFFFAOYSA-N
XLogP2.99
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.99
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 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione (CID 14277765) is 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PBWLXDGSIPDOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13/h5-8,11H,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 255.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).