2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C9H10O4 — CID 15360237

IUPAC2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C9H10O4/c1-5-8(11)7(12-2)4-6(10)9(5)13-3/h4H,1-3H3
InChIKeyFSWSXQVFPSZDSU-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.59
Rot. Bonds2

About 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15360237) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID15360237
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C9H10O4/c1-5-8(11)7(12-2)4-6(10)9(5)13-3/h4H,1-3H3
InChIKeyFSWSXQVFPSZDSU-UHFFFAOYSA-N
XLogP0.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.59
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 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 15360237) is 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(C)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FSWSXQVFPSZDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-8(11)7(12-2)4-6(10)9(5)13-3/h4H,1-3H3.
What are the key properties of 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 182.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15360237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).