5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione

C10H10O3 — CID 101096225

IUPAC5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
SMILESCC1=CCC2C(=O)C(=O)C(=O)C2C1
InChIInChI=1S/C10H10O3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h2,6-7H,3-4H2,1H3
InChIKeyYFZOYIHMHYLLAX-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.68
Rot. Bonds

About 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione

5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione (PubChem CID 101096225) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione.

Molecular Properties

Compound Name5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
PubChem CID101096225
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
SMILESCC1=CCC2C(=O)C(=O)C(=O)C2C1
InChIInChI=1S/C10H10O3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h2,6-7H,3-4H2,1H3
InChIKeyYFZOYIHMHYLLAX-UHFFFAOYSA-N
XLogP0.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 757840
(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 799576
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6924979
4,4,6-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one;4,4,7-trimethyl-2,3,4a,5,8,8a-hexahydronaphthalen-1-one
CID 159762121
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301
(4aR,8aS)-6-chloro-4a,5,8,8a-tetrahydrobenzo[f][1,3]benzodioxole-4,9-dione
CID 134876186
(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897678
(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42100229
3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
CID 21178469
(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen
CID 142330140
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione?
The IUPAC name of 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione (CID 101096225) is 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione.
What is the SMILES notation for 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione?
The canonical SMILES for 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione is CC1=CCC2C(=O)C(=O)C(=O)C2C1.
What is the InChIKey of 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione?
The InChIKey is YFZOYIHMHYLLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-5-2-3-6-7(4-5)9(12)10(13)8(6)11/h2,6-7H,3-4H2,1H3.
What are the key properties of 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione?
5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione has a molecular weight of 178.19 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione is sourced from PubChem (CID 101096225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).