(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H13NO2 — CID 91727263

IUPAC(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,7-8H,2,5-6H2,1H3/t7-,8+
InChIKeyRLTQNNHFXHNFKQ-OCAPTIKFSA-N
MW179.22 g/mol
LogP0.96
Rot. Bonds1

About (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 91727263) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID91727263
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,7-8H,2,5-6H2,1H3/t7-,8+
InChIKeyRLTQNNHFXHNFKQ-OCAPTIKFSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 91727263) is (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RLTQNNHFXHNFKQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,7-8H,2,5-6H2,1H3/t7-,8+.
What are the key properties of (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 179.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 91727263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).