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

C7H6O2 — CID 11122

IUPAC2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O
InChIInChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyVTWDKFNVVLAELH-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.64
Rot. Bonds

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

2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11122) has the molecular formula C7H6O2 and a molecular weight of 122.12 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 CID11122
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C=CC1=O
InChIInChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKeyVTWDKFNVVLAELH-UHFFFAOYSA-N
XLogP0.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

4-Hexen-3-one
CID 5365811
2,5-Dimethyl-4-benzoquinone
CID 8718
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
CID 70291
1,2-Benzoquinone
CID 11421
2,6-Dimethyl-1,4-benzoquinone
CID 68241
2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione
CID 10688
3-Methyl-3-penten-2-one, (3E)-
CID 5364579
3-Hepten-2-one, 3-methyl-
CID 5364798
3-Methyl-3-penten-2-one
CID 79048
Hex-4-en-3-one
CID 17244
Geranylbenzoquinone
CID 5281739
2-Methyl-6-(3-methyl-2-butenyl)benzo-1,4-quinone
CID 6480938

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 11122) 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.
What is the InChIKey of 2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VTWDKFNVVLAELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,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 122.12 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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 11122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).