5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione

C12H14O4 — CID 20709226

IUPAC5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(C)C2)C1=O
InChIInChI=1S/C12H14O4/c1-6-4-7-8(5-6)10(14)12(16-3)11(15-2)9(7)13/h6H,4-5H2,1-3H3
InChIKeyCPQHAFRWGSTEAU-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds2

About 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione

5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione (PubChem CID 20709226) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione
PubChem CID20709226
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(C)C2)C1=O
InChIInChI=1S/C12H14O4/c1-6-4-7-8(5-6)10(14)12(16-3)11(15-2)9(7)13/h6H,4-5H2,1-3H3
InChIKeyCPQHAFRWGSTEAU-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
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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Related Compounds

Decylubiquinone
CID 2971
2-(10-Cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71583323
2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
2,3-Dimethoxy-5-methyl-6-pentyl-1,4-benzoquinone
CID 21519503
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
2,3-Dimethoxy-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 85604956
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
CID 534313

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione?
The IUPAC name of 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione (CID 20709226) is 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione?
The canonical SMILES for 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione is COC1=C(OC)C(=O)C2=C(CC(C)C2)C1=O.
What is the InChIKey of 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione?
The InChIKey is CPQHAFRWGSTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-4-7-8(5-6)10(14)12(16-3)11(15-2)9(7)13/h6H,4-5H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione?
5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione has a molecular weight of 222.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-2,3-dihydro-1H-indene-4,7-dione is sourced from PubChem (CID 20709226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).