(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione

C16H11BrN2O2 — CID 696240

IUPAC(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H11BrN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)/b14-9-
InChIKeyKPLCKCHMPZEXRK-ZROIWOOFSA-N
MW343.18 g/mol
LogP2.91
Rot. Bonds2

About (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione

(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione (PubChem CID 696240) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione
PubChem CID696240
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C16H11BrN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)/b14-9-
InChIKeyKPLCKCHMPZEXRK-ZROIWOOFSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.91
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 (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione (CID 696240) is (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione is O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione?
The InChIKey is KPLCKCHMPZEXRK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-12-7-4-8-13(10-12)19-16(21)14(15(20)18-19)9-11-5-2-1-3-6-11/h1-10H,(H,18,20)/b14-9-.
What are the key properties of (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione?
(4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione has a molecular weight of 343.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-(3-bromophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 696240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).