1-benzyl-3-hexylidenepyrrolidine-2,5-dione

C17H21NO2 — CID 4898862

IUPAC1-benzyl-3-hexylidenepyrrolidine-2,5-dione
SMILESCCCCCC=C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO2/c1-2-3-4-8-11-15-12-16(19)18(17(15)20)13-14-9-6-5-7-10-14/h5-7,9-11H,2-4,8,12-13H2,1H3
InChIKeyGRAGZPSKXARWEJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.45
Rot. Bonds6

About 1-benzyl-3-hexylidenepyrrolidine-2,5-dione

1-benzyl-3-hexylidenepyrrolidine-2,5-dione (PubChem CID 4898862) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-benzyl-3-hexylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-hexylidenepyrrolidine-2,5-dione
PubChem CID4898862
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-benzyl-3-hexylidenepyrrolidine-2,5-dione
SMILESCCCCCC=C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H21NO2/c1-2-3-4-8-11-15-12-16(19)18(17(15)20)13-14-9-6-5-7-10-14/h5-7,9-11H,2-4,8,12-13H2,1H3
InChIKeyGRAGZPSKXARWEJ-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(dimethylaminomethylidene)pyrrolidine-2,5-dione
CID 6611033
(3Z,4Z)-1-benzyl-3-heptylidene-4-(trimethylsilylmethylidene)pyrrolidin-2-one
CID 102376042
1-benzyl-3-ethyl-1,3-diazinane-2,4,6-trione
CID 68636226
(5E)-1-benzyl-5-butylidene-3-hydroxypyrrol-2-one
CID 10060335
(3E)-1-benzyl-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 56763614
3-benzylidene-1-ethylpyrrolidine-2,5-dione
CID 75089434
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
3-hexylideneoxolane-2,5-dione
CID 153403975
1-benzyl-3-pentoxypyrrolidine-2,5-dione
CID 67816194
(5E)-1-benzyl-3-methyl-5-pentylidene-3-phenylmethoxypiperidin-4-one
CID 101478102
3-octylideneoxolane-2,5-dione
CID 90776314

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hexylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-hexylidenepyrrolidine-2,5-dione (CID 4898862) is 1-benzyl-3-hexylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-hexylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-hexylidenepyrrolidine-2,5-dione is CCCCCC=C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-hexylidenepyrrolidine-2,5-dione?
The InChIKey is GRAGZPSKXARWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-4-8-11-15-12-16(19)18(17(15)20)13-14-9-6-5-7-10-14/h5-7,9-11H,2-4,8,12-13H2,1H3.
What are the key properties of 1-benzyl-3-hexylidenepyrrolidine-2,5-dione?
1-benzyl-3-hexylidenepyrrolidine-2,5-dione has a molecular weight of 271.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hexylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 4898862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).