3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane

C10H15NO2 — CID 90971998

IUPAC3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
SMILESCC.O=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2.C2H6/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h1-2,5-6H,3-4H2,(H,9,10,11);1-2H3
InChIKeyRXZHOPOCKZSAND-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.25
Rot. Bonds

About 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane

3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane (PubChem CID 90971998) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
PubChem CID90971998
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
SMILESCC.O=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2.C2H6/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h1-2,5-6H,3-4H2,(H,9,10,11);1-2H3
InChIKeyRXZHOPOCKZSAND-UHFFFAOYSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane
CID 157126140
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 4519986
3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole
CID 70394348
(3aS,4R,7aR)-4-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124518254
7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
CID 22754154
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 6932379
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one
CID 69466527
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092

Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane?
The IUPAC name of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane (CID 90971998) is 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane.
What is the SMILES notation for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane?
The canonical SMILES for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane is CC.O=C1NC(=O)C2CC=CCC12.
What is the InChIKey of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane?
The InChIKey is RXZHOPOCKZSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C2H6/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h1-2,5-6H,3-4H2,(H,9,10,11);1-2H3.
What are the key properties of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane?
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane has a molecular weight of 181.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane is sourced from PubChem (CID 90971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).