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

C12H19NO3 — CID 139838715

IUPAC2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCCO)C(=O)C2C1
InChIInChI=1S/C12H19NO3/c1-8-3-4-9-10(7-8)12(16)13(11(9)15)5-2-6-14/h8-10,14H,2-7H2,1H3
InChIKeyICPDMPCGHIJDPN-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.79
Rot. Bonds3

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

2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139838715) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139838715
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCCO)C(=O)C2C1
InChIInChI=1S/C12H19NO3/c1-8-3-4-9-10(7-8)12(16)13(11(9)15)5-2-6-14/h8-10,14H,2-7H2,1H3
InChIKeyICPDMPCGHIJDPN-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139838715) is 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(CCCO)C(=O)C2C1.
What is the InChIKey of 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ICPDMPCGHIJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-3-4-9-10(7-8)12(16)13(11(9)15)5-2-6-14/h8-10,14H,2-7H2,1H3.
What are the key properties of 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 225.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).