(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

C21H16Br2N2O2 — CID 90681676

IUPAC(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C\c2cccc(Br)c2)[nH]c(=O)/c1=C\c1cccc(Br)c1
InChIInChI=1S/C21H16Br2N2O2/c1-2-9-25-19(13-15-6-4-8-17(23)11-15)20(26)24-18(21(25)27)12-14-5-3-7-16(22)10-14/h2-8,10-13H,1,9H2,(H,24,26)/b18-12+,19-13+
InChIKeyCVLZGMGLGZSFGW-KLCVKJMQSA-N
MW488.18 g/mol
LogP2.91
Rot. Bonds4

About (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 90681676) has the molecular formula C21H16Br2N2O2 and a molecular weight of 488.18 g/mol. Its IUPAC name is (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
PubChem CID90681676
Molecular FormulaC21H16Br2N2O2
Molecular Weight488.18 g/mol
Exact Mass485.96
IUPAC Name(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C\c2cccc(Br)c2)[nH]c(=O)/c1=C\c1cccc(Br)c1
InChIInChI=1S/C21H16Br2N2O2/c1-2-9-25-19(13-15-6-4-8-17(23)11-15)20(26)24-18(21(25)27)12-14-5-3-7-16(22)10-14/h2-8,10-13H,1,9H2,(H,24,26)/b18-12+,19-13+
InChIKeyCVLZGMGLGZSFGW-KLCVKJMQSA-N
XLogP2.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (CID 90681676) is (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C\c2cccc(Br)c2)[nH]c(=O)/c1=C\c1cccc(Br)c1.
What is the InChIKey of (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is CVLZGMGLGZSFGW-KLCVKJMQSA-N. The full InChI is InChI=1S/C21H16Br2N2O2/c1-2-9-25-19(13-15-6-4-8-17(23)11-15)20(26)24-18(21(25)27)12-14-5-3-7-16(22)10-14/h2-8,10-13H,1,9H2,(H,24,26)/b18-12+,19-13+.
What are the key properties of (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 488.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 90681676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).