2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione

C14H12O3 — CID 11775935

IUPAC2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H12O3/c1-17-13-9-12(15)8-11(14(13)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyMAIUISBOEJPUCU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.84
Rot. Bonds3

About 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione

2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11775935) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11775935
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(Cc2ccccc2)C1=O
InChIInChI=1S/C14H12O3/c1-17-13-9-12(15)8-11(14(13)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
InChIKeyMAIUISBOEJPUCU-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.84
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'}

Analyze 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 11775935) is 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(Cc2ccccc2)C1=O.
What is the InChIKey of 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is MAIUISBOEJPUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-17-13-9-12(15)8-11(14(13)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3.
What are the key properties of 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 228.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11775935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).