7-methyl-3a,4-dihydroisoindole-1,3-dione

C9H9NO2 — CID 58933235

IUPAC7-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1=C2C(=O)NC(=O)C2CC=C1
InChIInChI=1S/C9H9NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,6H,4H2,1H3,(H,10,11,12)
InChIKeyDTEMPVHWUATTTI-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.54
Rot. Bonds

About 7-methyl-3a,4-dihydroisoindole-1,3-dione

7-methyl-3a,4-dihydroisoindole-1,3-dione (PubChem CID 58933235) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-methyl-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name7-methyl-3a,4-dihydroisoindole-1,3-dione
PubChem CID58933235
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name7-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1=C2C(=O)NC(=O)C2CC=C1
InChIInChI=1S/C9H9NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,6H,4H2,1H3,(H,10,11,12)
InChIKeyDTEMPVHWUATTTI-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 7-methyl-3a,4-dihydroisoindole-1,3-dione (CID 58933235) is 7-methyl-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 7-methyl-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 7-methyl-3a,4-dihydroisoindole-1,3-dione is CC1=C2C(=O)NC(=O)C2CC=C1.
What is the InChIKey of 7-methyl-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is DTEMPVHWUATTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-5-3-2-4-6-7(5)9(12)10-8(6)11/h2-3,6H,4H2,1H3,(H,10,11,12).
What are the key properties of 7-methyl-3a,4-dihydroisoindole-1,3-dione?
7-methyl-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 163.18 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 58933235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).