2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C10H15NO2 — CID 10035239

IUPAC2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(C)C(=O)C2C1
InChIInChI=1S/C10H15NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-8H,3-5H2,1-2H3
InChIKeyCWRZQXRQILCFCP-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.04
Rot. Bonds

About 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 10035239) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID10035239
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(C)C(=O)C2C1
InChIInChI=1S/C10H15NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-8H,3-5H2,1-2H3
InChIKeyCWRZQXRQILCFCP-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(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
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
N-hydroxy-4-methylhexahydrophthalimide
CID 15593377
N-iodohexahydrophthalimide
CID 132049946
2-(4-(Diethyl(methyl)-lambda(5)-azanyl)-1-methylbutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 414114
2-ethyloctahydro-1H-isoindol-1-one
CID 92461
2-(Hydroxymethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 189494
5-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 145842429
2-[2-(Diethylamino)ethyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 312039

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 10035239) is 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(C)C(=O)C2C1.
What is the InChIKey of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CWRZQXRQILCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-3-4-7-8(5-6)10(13)11(2)9(7)12/h6-8H,3-5H2,1-2H3.
What are the key properties of 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 181.23 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 10035239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).