ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

C11H17NO2 — CID 91562558

IUPACethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC.CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C9H11NO2.C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2/h2-5H2,1H3;1-2H3
InChIKeyXGIMYSJQHMMFOB-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.88
Rot. Bonds

About ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 91562558) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID91562558
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC.CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C9H11NO2.C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2/h2-5H2,1H3;1-2H3
InChIKeyXGIMYSJQHMMFOB-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 91562558) is ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is CC.CN1C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is XGIMYSJQHMMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-2/h2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 195.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 91562558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).