2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione

C17H25NO2 — CID 70615598

IUPAC2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione
SMILESC=C1C=CCC2C(=O)N(CCCC)C(=O)C12CCCC
InChIInChI=1S/C17H25NO2/c1-4-6-11-17-13(3)9-8-10-14(17)15(19)18(16(17)20)12-7-5-2/h8-9,14H,3-7,10-12H2,1-2H3
InChIKeyLHKFKALLQMRSEF-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds6

About 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione

2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione (PubChem CID 70615598) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione
PubChem CID70615598
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione
SMILESC=C1C=CCC2C(=O)N(CCCC)C(=O)C12CCCC
InChIInChI=1S/C17H25NO2/c1-4-6-11-17-13(3)9-8-10-14(17)15(19)18(16(17)20)12-7-5-2/h8-9,14H,3-7,10-12H2,1-2H3
InChIKeyLHKFKALLQMRSEF-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
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 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione (CID 70615598) is 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione is C=C1C=CCC2C(=O)N(CCCC)C(=O)C12CCCC.
What is the InChIKey of 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is LHKFKALLQMRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-6-11-17-13(3)9-8-10-14(17)15(19)18(16(17)20)12-7-5-2/h8-9,14H,3-7,10-12H2,1-2H3.
What are the key properties of 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione?
2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 275.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7a-dibutyl-7-methylidene-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 70615598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).