(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione

C13H13BrN2O2 — CID 686135

IUPAC(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
SMILESCC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+
InChIKeyXRLQZSKNSIMSPC-DHZHZOJOSA-N
MW309.16 g/mol
LogP2.55
Rot. Bonds2

About (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione (PubChem CID 686135) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
PubChem CID686135
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione
SMILESCC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+
InChIKeyXRLQZSKNSIMSPC-DHZHZOJOSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione (CID 686135) is (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione is CC/C(C)=C1\C(=O)NN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
The InChIKey is XRLQZSKNSIMSPC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-8(2)11-12(17)15-16(13(11)18)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,17)/b11-8+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione has a molecular weight of 309.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-butan-2-ylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 686135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).