(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one

C13H13BrN2O — CID 102535349

IUPAC(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one
SMILESO=C(C=C1NCCN1)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-11-4-1-10(2-5-11)3-6-12(17)9-13-15-7-8-16-13/h1-6,9,15-16H,7-8H2/b6-3+
InChIKeyFIQBTDANEPXBQW-ZZXKWVIFSA-N
MW293.16 g/mol
LogP2.07
Rot. Bonds3

About (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one

(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one (PubChem CID 102535349) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one
PubChem CID102535349
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one
SMILESO=C(C=C1NCCN1)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-11-4-1-10(2-5-11)3-6-12(17)9-13-15-7-8-16-13/h1-6,9,15-16H,7-8H2/b6-3+
InChIKeyFIQBTDANEPXBQW-ZZXKWVIFSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
CID 12554455
(E)-3-(4-bromophenyl)-N-[(Z)-2-(4-bromophenyl)ethenyl]sulfinylprop-2-enamide
CID 57480544
5-(4-bromophenyl)penta-2,4-dienoic acid
CID 582037
1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 175380964
3-(4-bromophenyl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393521

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one?
The IUPAC name of (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one (CID 102535349) is (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one is O=C(C=C1NCCN1)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one?
The InChIKey is FIQBTDANEPXBQW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-11-4-1-10(2-5-11)3-6-12(17)9-13-15-7-8-16-13/h1-6,9,15-16H,7-8H2/b6-3+.
What are the key properties of (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one?
(E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)-1-imidazolidin-2-ylidenebut-3-en-2-one is sourced from PubChem (CID 102535349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).