5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H13NO2 — CID 23039099

IUPAC5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)NC(=O)C2C1
InChIInChI=1S/C10H13NO2/c1-5-3-7-8(4-6(5)2)10(13)11-9(7)12/h7-8H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyNAJZZQKMQQIKNI-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.01
Rot. Bonds

About 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23039099) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23039099
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)NC(=O)C2C1
InChIInChI=1S/C10H13NO2/c1-5-3-7-8(4-6(5)2)10(13)11-9(7)12/h7-8H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyNAJZZQKMQQIKNI-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23039099) is 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)CC2C(=O)NC(=O)C2C1.
What is the InChIKey of 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NAJZZQKMQQIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-3-7-8(4-6(5)2)10(13)11-9(7)12/h7-8H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 179.22 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23039099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).