(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione

C13H11ClN2O2 — CID 98537622

IUPAC(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione
SMILESC/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN2O2/c1-2-10-12(17)16-11(13(18)15-10)7-8-3-5-9(14)6-4-8/h2-7H,1H3,(H,15,18)(H,16,17)/b10-2-,11-7-
InChIKeyKBGSYULESPNNHJ-DQJREAPLSA-N
MW262.70 g/mol
LogP0.35
Rot. Bonds1

About (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione

(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione (PubChem CID 98537622) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione
PubChem CID98537622
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione
SMILESC/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN2O2/c1-2-10-12(17)16-11(13(18)15-10)7-8-3-5-9(14)6-4-8/h2-7H,1H3,(H,15,18)(H,16,17)/b10-2-,11-7-
InChIKeyKBGSYULESPNNHJ-DQJREAPLSA-N
XLogP0.35
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-bis[(4-chlorophenyl)methylidene]piperazine-2,5-dione
CID 3830190
(3Z,6Z)-3,6-bis[(4-hydroxyphenyl)methylidene]piperazine-2,5-dione
CID 6048958
(3E,6E)-3,6-dibenzylidenepiperazine-2,5-dione
CID 6992142
5-[(4-chlorophenyl)methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 91514814
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-6-methylidenepiperazine-2,5-dione
CID 166633207
3-benzylidene-6-propylidenepiperazine-2,5-dione
CID 3866178
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
(3Z,6Z)-3-(1H-indol-2-ylmethylidene)-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67581529
3-benzylidene-6-[(2,4-difluorophenyl)methylidene]piperazine-2,5-dione
CID 54193531

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione (CID 98537622) is (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione is C/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione?
The InChIKey is KBGSYULESPNNHJ-DQJREAPLSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-2-10-12(17)16-11(13(18)15-10)7-8-3-5-9(14)6-4-8/h2-7H,1H3,(H,15,18)(H,16,17)/b10-2-,11-7-.
What are the key properties of (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione?
(3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione has a molecular weight of 262.70 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(4-chlorophenyl)methylidene]-6-ethylidenepiperazine-2,5-dione is sourced from PubChem (CID 98537622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).