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

C14H12O4 — CID 141014502

IUPAC2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O.CC1=CC(=O)C=CC1=O
InChIInChI=1S/2C7H6O2/c2*1-5-4-6(8)2-3-7(5)9/h2*2-4H,1H3
InChIKeyUDJIUQWGQHYCCB-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.28
Rot. Bonds

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

2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 141014502) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID141014502
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O.CC1=CC(=O)C=CC1=O
InChIInChI=1S/2C7H6O2/c2*1-5-4-6(8)2-3-7(5)9/h2*2-4H,1H3
InChIKeyUDJIUQWGQHYCCB-UHFFFAOYSA-N
XLogP1.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.28
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-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methylcyclohexa-2,5-diene-1,4-dione (CID 141014502) is 2-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=CC1=O.CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UDJIUQWGQHYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2/c2*1-5-4-6(8)2-3-7(5)9/h2*2-4H,1H3.
What are the key properties of 2-methylcyclohexa-2,5-diene-1,4-dione?
2-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 244.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 141014502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).