potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione

C8H10KNO2 — CID 134969486

IUPACpotassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione
SMILESO=C1[N-]C(=O)[C@@H]2CCCC[C@H]12.[K+]
InChIInChI=1S/C8H11NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6H,1-4H2,(H,9,10,11);/q;+1/p-1/t5-,6+;
InChIKeyBCYJNSLQXYSVLI-KNCHESJLSA-M
MW191.27 g/mol
LogP-1.76
Rot. Bonds

About potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione

potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione (PubChem CID 134969486) has the molecular formula C8H10KNO2 and a molecular weight of 191.27 g/mol. Its IUPAC name is potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione.

Molecular Properties

Compound Namepotassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione
PubChem CID134969486
Molecular FormulaC8H10KNO2
Molecular Weight191.27 g/mol
Exact Mass191.03
IUPAC Namepotassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione
SMILESO=C1[N-]C(=O)[C@@H]2CCCC[C@H]12.[K+]
InChIInChI=1S/C8H11NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6H,1-4H2,(H,9,10,11);/q;+1/p-1/t5-,6+;
InChIKeyBCYJNSLQXYSVLI-KNCHESJLSA-M
XLogP-1.76
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-Hexahydrophthalimide
CID 6992236
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione
CID 224981
1H-Isoindole-1,3(2H)-dione, hexahydro-2-hydroxy-, (3aR,7aS)-rel-
CID 1549694
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
(3aS,7aR)-2-(trifluoromethylsulfanyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 162402654
1H-Isoindole-1,3(2H)-dione, hexahydro-, trans-
CID 643366
N-hydroxy-4-methylhexahydrophthalimide
CID 15593377
Methylhexahydrophthalimide
CID 19367541
Octahydroisoindoletrione
CID 82413940

Frequently Asked Questions

What is the IUPAC name of potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione?
The IUPAC name of potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione (CID 134969486) is potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione.
What is the SMILES notation for potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione?
The canonical SMILES for potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione is O=C1[N-]C(=O)[C@@H]2CCCC[C@H]12.[K+].
What is the InChIKey of potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione?
The InChIKey is BCYJNSLQXYSVLI-KNCHESJLSA-M. The full InChI is InChI=1S/C8H11NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h5-6H,1-4H2,(H,9,10,11);/q;+1/p-1/t5-,6+;.
What are the key properties of potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione?
potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione has a molecular weight of 191.27 g/mol, XLogP of -1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindol-2-ide-1,3-dione is sourced from PubChem (CID 134969486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).