5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C13H21NO2 — CID 18740204

IUPAC5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C13H21NO2/c1-8(2)7-14-12(15)10-5-4-9(3)6-11(10)13(14)16/h8-11H,4-7H2,1-3H3
InChIKeyZSUUODZXXGQGIR-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.06
Rot. Bonds2

About 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18740204) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18740204
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C13H21NO2/c1-8(2)7-14-12(15)10-5-4-9(3)6-11(10)13(14)16/h8-11H,4-7H2,1-3H3
InChIKeyZSUUODZXXGQGIR-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aR)-2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533242
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
N-(Chloromethyl-13C) Phthalimide-15N
CID 178856133
N-(Chloromethyl-13C) phthalimide
CID 178856142
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
N-hydroxy-4-methylhexahydrophthalimide
CID 15593377
Perospirone Impurity 35
CID 90477926
2-(4-(Diethyl(methyl)-lambda(5)-azanyl)-1-methylbutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 414114
2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 45481120
2-ethyloctahydro-1H-isoindol-1-one
CID 92461

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18740204) is 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)CN1C(=O)C2CCC(C)CC2C1=O.
What is the InChIKey of 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZSUUODZXXGQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(2)7-14-12(15)10-5-4-9(3)6-11(10)13(14)16/h8-11H,4-7H2,1-3H3.
What are the key properties of 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18740204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).