3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride

C8H16ClNO4 — CID 141446961

IUPAC3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
SMILESCl.O.O.O=C1NC(=O)C2CCCCC12
InChIInChI=1S/C8H11NO2.ClH.2H2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;;;/h5-6H,1-4H2,(H,9,10,11);1H;2*1H2
InChIKeyVEWFYHJLPFXNPS-UHFFFAOYSA-N
MW225.67 g/mol
LogP-0.78
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride

3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride (PubChem CID 141446961) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
PubChem CID141446961
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Name3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
SMILESCl.O.O.O=C1NC(=O)C2CCCCC12
InChIInChI=1S/C8H11NO2.ClH.2H2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;;;/h5-6H,1-4H2,(H,9,10,11);1H;2*1H2
InChIKeyVEWFYHJLPFXNPS-UHFFFAOYSA-N
XLogP-0.78
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride with MolForge

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Related Compounds

(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione;hydrochloride
CID 57476085
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856
(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
CID 22295820
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
2-sulfanylidene-1,4a,5,6,7,8,9,9a-octahydrocyclohepta[d]pyrimidin-4-one
CID 78298951
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
3-cyclopentylpyrrolidine-2,5-dione
CID 14918416
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
3-cyclohexylpyrrolidine-2,5-dione
CID 12931268
(6aR,10aS)-6a,7,8,9,10,10a-hexahydro-5H-benzo[c][1,7]naphthyridin-6-one
CID 71393609
(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495641

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride?
The IUPAC name of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride (CID 141446961) is 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride is Cl.O.O.O=C1NC(=O)C2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride?
The InChIKey is VEWFYHJLPFXNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.ClH.2H2O/c10-7-5-3-1-2-4-6(5)8(11)9-7;;;/h5-6H,1-4H2,(H,9,10,11);1H;2*1H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride?
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride has a molecular weight of 225.67 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride is sourced from PubChem (CID 141446961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).