7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione

C9H11NO2 — CID 19823118

IUPAC7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C9H11NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h3,5-6H,2,4H2,1H3,(H,10,11,12)
InChIKeyHKHZDHLQMGKWJU-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.62
Rot. Bonds

About 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione

7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 19823118) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID19823118
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C9H11NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h3,5-6H,2,4H2,1H3,(H,10,11,12)
InChIKeyHKHZDHLQMGKWJU-UHFFFAOYSA-N
XLogP0.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,6-Tetrahydrophthalimide
CID 6808
cis-1,2,3,6-Tetrahydrophthalimide
CID 92888
4a,8a-(Methaniminomethano)naphthalene-9,11-dione, 1,4,5,8-tetrahydro-
CID 27962
SD 217595
CID 10466690
5-Methyl-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 280950
3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione
CID 15277982
3-Methyltetrahydrophtalimide
CID 17801968
4-Methyltetrahydrophthalimide
CID 20071168
Hept-2-ene-5,6-dicarboximide
CID 67061088
2-Vinylphthalimide
CID 67539330
1h-isoindole-1,3(2h)-dione, 3a,4,7,7a-tetrahydro-, sodium salt
CID 13187235
1,2,3,6-Tetrahydrophthalimide-3,3,4,5,6,6-d6
CID 45040504

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione (CID 19823118) is 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione is CC12C=CCCC1C(=O)NC2=O.
What is the InChIKey of 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is HKHZDHLQMGKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h3,5-6H,2,4H2,1H3,(H,10,11,12).
What are the key properties of 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 19823118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).