7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione

C10H13NO3 — CID 70424130

IUPAC7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCC12C=CCCC1C(=O)N(C2=O)O
InChIInChI=1S/C10H13NO3/c1-2-10-6-4-3-5-7(10)8(12)11(14)9(10)13/h4,6-7,14H,2-3,5H2,1H3
InChIKeyWJDPAALUNLZWCN-UHFFFAOYSA-N
MW195.21 g/mol
LogP0.70
Rot. Bonds1

About 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione

7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 70424130) has the molecular formula C10H13NO3 and a molecular weight of 195.21 g/mol. Its IUPAC name is 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID70424130
Molecular FormulaC10H13NO3
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESCCC12C=CCCC1C(=O)N(C2=O)O
InChIInChI=1S/C10H13NO3/c1-2-10-6-4-3-5-7(10)8(12)11(14)9(10)13/h4,6-7,14H,2-3,5H2,1H3
InChIKeyWJDPAALUNLZWCN-UHFFFAOYSA-N
XLogP0.70
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione (CID 70424130) is 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione is CCC12C=CCCC1C(=O)N(C2=O)O.
What is the InChIKey of 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is WJDPAALUNLZWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-10-6-4-3-5-7(10)8(12)11(14)9(10)13/h4,6-7,14H,2-3,5H2,1H3.
What are the key properties of 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 195.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 70424130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).