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

C13H19NO2 — CID 2225697

IUPAC(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C13H19NO2/c1-4-5-14-12(15)10-6-8(2)9(3)7-11(10)13(14)16/h10-11H,4-7H2,1-3H3/t10-,11+
InChIKeyRBSLXVLDXKEYPI-PHIMTYICSA-N
MW221.30 g/mol
LogP2.13
Rot. Bonds2

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

(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2225697) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2225697
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C13H19NO2/c1-4-5-14-12(15)10-6-8(2)9(3)7-11(10)13(14)16/h10-11H,4-7H2,1-3H3/t10-,11+
InChIKeyRBSLXVLDXKEYPI-PHIMTYICSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.13
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)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2225697) is (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RBSLXVLDXKEYPI-PHIMTYICSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-14-12(15)10-6-8(2)9(3)7-11(10)13(14)16/h10-11H,4-7H2,1-3H3/t10-,11+.
What are the key properties of (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2225697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).