(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO2 — CID 978107

IUPAC(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-4-13-11(14)9-5-7(2)8(3)6-10(9)12(13)15/h9-10H,4-6H2,1-3H3/t9-,10+
InChIKeyTTYUQVQPVPJGEA-AOOOYVTPSA-N
MW207.27 g/mol
LogP1.74
Rot. Bonds1

About (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 978107) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID978107
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-4-13-11(14)9-5-7(2)8(3)6-10(9)12(13)15/h9-10H,4-6H2,1-3H3/t9-,10+
InChIKeyTTYUQVQPVPJGEA-AOOOYVTPSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.74
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-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 978107) is (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is TTYUQVQPVPJGEA-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-13-11(14)9-5-7(2)8(3)6-10(9)12(13)15/h9-10H,4-6H2,1-3H3/t9-,10+.
What are the key properties of (3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.74, 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-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 978107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).