2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C9H11NO3 — CID 3097715

IUPAC2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C9H11NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h6-7H,2-4H2,1H3
InChIKeyLQUMXWLZVBWOTL-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.03
Rot. Bonds

About 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 3097715) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID3097715
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C9H11NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h6-7H,2-4H2,1H3
InChIKeyLQUMXWLZVBWOTL-UHFFFAOYSA-N
XLogP-0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 3097715) is 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is CN1C(=O)C2CCC(=O)CC2C1=O.
What is the InChIKey of 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is LQUMXWLZVBWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-8(12)6-3-2-5(11)4-7(6)9(10)13/h6-7H,2-4H2,1H3.
What are the key properties of 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 181.19 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 3097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).