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

C10H9NO2 — CID 139491351

IUPAC4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C1C=CC(=C)C2C(=O)NC(=O)C12
InChIInChI=1S/C10H9NO2/c1-5-3-4-6(2)8-7(5)9(12)11-10(8)13/h3-4,7-8H,1-2H2,(H,11,12,13)
InChIKeyUVVCHWNRWMQEIS-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.56
Rot. Bonds

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

4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 139491351) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione
PubChem CID139491351
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C1C=CC(=C)C2C(=O)NC(=O)C12
InChIInChI=1S/C10H9NO2/c1-5-3-4-6(2)8-7(5)9(12)11-10(8)13/h3-4,7-8H,1-2H2,(H,11,12,13)
InChIKeyUVVCHWNRWMQEIS-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.56
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

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CID 22754154
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CID 25142579
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(3R,4S)-3-methyl-4-phenylpyrrolidine-2,5-dione
CID 917022
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
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(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
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3,4-diiodopyrrolidine-2,5-dione
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3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione (CID 139491351) is 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione is C=C1C=CC(=C)C2C(=O)NC(=O)C12.
What is the InChIKey of 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is UVVCHWNRWMQEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-5-3-4-6(2)8-7(5)9(12)11-10(8)13/h3-4,7-8H,1-2H2,(H,11,12,13).
What are the key properties of 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione?
4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 175.19 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 139491351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).