(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione

C15H14N2O2 — CID 5359203

IUPAC(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione
SMILESCC=C/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H14N2O2/c1-2-3-9-12-14(18)17-13(15(19)16-12)10-11-7-5-4-6-8-11/h2-10H,1H3,(H,16,19)(H,17,18)/b3-2?,12-9+,13-10+
InChIKeyBLJUUFICOYJFEX-ILNSXCFQSA-N
MW254.29 g/mol
LogP0.25
Rot. Bonds2

About (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione

(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione (PubChem CID 5359203) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione
PubChem CID5359203
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione
SMILESCC=C/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C15H14N2O2/c1-2-3-9-12-14(18)17-13(15(19)16-12)10-11-7-5-4-6-8-11/h2-10H,1H3,(H,16,19)(H,17,18)/b3-2?,12-9+,13-10+
InChIKeyBLJUUFICOYJFEX-ILNSXCFQSA-N
XLogP0.25
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,6E)-3-benzylidene-6-[(E)-but-2-enylidene]piperazine-2,5-dione
CID 54610923
(3E,6E)-3,6-dibenzylidenepiperazine-2,5-dione
CID 6992142
3-benzylidene-6-propylidenepiperazine-2,5-dione
CID 3866178
(3E,6Z)-3-[(E)-but-2-enylidene]-6-ethylidenepiperazine-2,5-dione
CID 98537630
3-[[4-(aminomethyl)phenyl]methylidene]-6-benzylidenepiperazine-2,5-dione
CID 67601413
(3E,6Z)-3-benzylidene-6-[(5-methyl-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 20597820
(3Z,6Z)-3-benzylidene-6-[(5-methyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 56955044
(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 21031472
3-benzylidene-6-[(2,4-difluorophenyl)methylidene]piperazine-2,5-dione
CID 54193531
(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione
CID 98537622
(3Z,6Z)-3,6-bis[(4-hydroxyphenyl)methylidene]piperazine-2,5-dione
CID 6048958
3,6-bis[(4-chlorophenyl)methylidene]piperazine-2,5-dione
CID 3830190

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione (CID 5359203) is (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione is CC=C/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O.
What is the InChIKey of (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione?
The InChIKey is BLJUUFICOYJFEX-ILNSXCFQSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-2-3-9-12-14(18)17-13(15(19)16-12)10-11-7-5-4-6-8-11/h2-10H,1H3,(H,16,19)(H,17,18)/b3-2?,12-9+,13-10+.
What are the key properties of (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione?
(3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione has a molecular weight of 254.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-benzylidene-6-but-2-enylidenepiperazine-2,5-dione is sourced from PubChem (CID 5359203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).