2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione

C13H10O3 — CID 11344911

IUPAC2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(c2ccccc2)=CC1=O
InChIInChI=1S/C13H10O3/c1-16-13-8-11(14)10(7-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyHQUBGZNAHZYZQM-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.75
Rot. Bonds2

About 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione

2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11344911) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID11344911
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(c2ccccc2)=CC1=O
InChIInChI=1S/C13H10O3/c1-16-13-8-11(14)10(7-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyHQUBGZNAHZYZQM-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.75
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-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione (CID 11344911) is 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(c2ccccc2)=CC1=O.
What is the InChIKey of 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HQUBGZNAHZYZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-16-13-8-11(14)10(7-12(13)15)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 214.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11344911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).