4,4-dimethyl-3aH-isoindole-1,3-dione

C10H11NO2 — CID 70147470

IUPAC4,4-dimethyl-3aH-isoindole-1,3-dione
SMILESCC1(C)C=CC=C2C(=O)NC(=O)C21
InChIInChI=1S/C10H11NO2/c1-10(2)5-3-4-6-7(10)9(13)11-8(6)12/h3-5,7H,1-2H3,(H,11,12,13)
InChIKeyDMWLAYLUNOZARF-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.78
Rot. Bonds

About 4,4-dimethyl-3aH-isoindole-1,3-dione

4,4-dimethyl-3aH-isoindole-1,3-dione (PubChem CID 70147470) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4,4-dimethyl-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-3aH-isoindole-1,3-dione
PubChem CID70147470
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4,4-dimethyl-3aH-isoindole-1,3-dione
SMILESCC1(C)C=CC=C2C(=O)NC(=O)C21
InChIInChI=1S/C10H11NO2/c1-10(2)5-3-4-6-7(10)9(13)11-8(6)12/h3-5,7H,1-2H3,(H,11,12,13)
InChIKeyDMWLAYLUNOZARF-UHFFFAOYSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylene-phtalimide
CID 13706801
Tetrahydroisoindole-1,3-dione
CID 21525404
Sulfenylphthalimid
CID 88156523
3-Amino-m-methylphthalimide
CID 129818410
4,6-Dimethyl-3a,7a-dihydroisoindole-1,3-dione
CID 15048216
4-Methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 12555022
9a,9b-Dihydrobenzo[e]isoindole-1,3-dione
CID 17921845
11a,11b-Dihydrophenanthro[9,10-c]pyrrole-1,3-dione
CID 17921892
7a-ethyl-3aH-isoindole-1,3-dione
CID 18000527
3-Cyclohexa-2,4-dien-1-ylpyrrole-2,5-dione
CID 19021935
7a-methyl-4,5-dihydro-3aH-isoindole-1,3-dione
CID 19823118
1-(2-Bromoethyl)phthalimide
CID 19898904

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3aH-isoindole-1,3-dione?
The IUPAC name of 4,4-dimethyl-3aH-isoindole-1,3-dione (CID 70147470) is 4,4-dimethyl-3aH-isoindole-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-3aH-isoindole-1,3-dione?
The canonical SMILES for 4,4-dimethyl-3aH-isoindole-1,3-dione is CC1(C)C=CC=C2C(=O)NC(=O)C21.
What is the InChIKey of 4,4-dimethyl-3aH-isoindole-1,3-dione?
The InChIKey is DMWLAYLUNOZARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(2)5-3-4-6-7(10)9(13)11-8(6)12/h3-5,7H,1-2H3,(H,11,12,13).
What are the key properties of 4,4-dimethyl-3aH-isoindole-1,3-dione?
4,4-dimethyl-3aH-isoindole-1,3-dione has a molecular weight of 177.20 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3aH-isoindole-1,3-dione is sourced from PubChem (CID 70147470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).